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MMsINC code: MMs03070303

Type: Ionized
Formula: C₂₄H₂₀NO₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C24H21NO3/c1-16-10-11-22-20(12-16)21(14-23(26)27)24(25-22)18-8-5-9-19(13-18)28-15-17-6-3-2-4-7-17/h2-13,25H,14-15H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4126 kcal/mol

Physical Properties
Molecular Weight: 370.428 g/mol	logS: -6.65348	SlogP: 4.28109	Reactive groups: 0

Topological Properties
Globularity: 0.0500891	Sterimol/B1: 3.09495	Sterimol/B2: 3.79662	Sterimol/B3: 3.87753
Sterimol/B4: 7.547	Sterimol/L: 19.0096

Surface and Volume Properties
Accessible surface: 666.867	Positive charged surface: 360.732	Negative charged surface: 301.627	Volume: 367
Hydrophobic surface: 562.264	Hydrophilic surface: 104.603

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

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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Parent related molecule:

MMs03070302
PUBCHEM-ZINC03752566