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ENAMINE-ZINC03082306

MMsINC code: MMs01289984

Type: Neutral
Formula: C₂₃H₂₀NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO3/c25-22(24-20(23(26)27)16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,24,25)(H,26,27)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4725 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -5.3206	SlogP: 2.29587	Reactive groups: 0

Topological Properties
Globularity: 0.248729	Sterimol/B1: 3.16726	Sterimol/B2: 4.86499	Sterimol/B3: 5.75337
Sterimol/B4: 8.29511	Sterimol/L: 13.3978

Surface and Volume Properties
Accessible surface: 599.278	Positive charged surface: 323.643	Negative charged surface: 275.636	Volume: 359.75
Hydrophobic surface: 495.801	Hydrophilic surface: 103.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01289985
ENAMINE-ZINC03082306