MMsINC Database Search


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MMsINC code: MMs01195295

Type: Neutral
Formula: C₂₃H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C23H19NO3/c25-23(26)21-14-19-20(24(21)15-17-8-3-1-4-9-17)12-7-13-22(19)27-16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6012 kcal/mol

Physical Properties
Molecular Weight: 356.401 g/mol	logS: -5.53774	SlogP: 4.1649	Reactive groups: 0

Topological Properties
Globularity: 0.128645	Sterimol/B1: 2.72664	Sterimol/B2: 2.98113	Sterimol/B3: 6.80859
Sterimol/B4: 7.50528	Sterimol/L: 16.5056

Surface and Volume Properties
Accessible surface: 617.6	Positive charged surface: 325.957	Negative charged surface: 287.767	Volume: 350.5
Hydrophobic surface: 526.779	Hydrophilic surface: 90.821

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01195296
COMGENEX-ZINC06724683