MMsINC Database Search


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MMsINC code: MMs00733846

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cccc(NC(=O)c2cc3c(cc2O)cccc3)c1C

InChI:

InChI=1/C18H14ClNO2/c1-11-15(19)7-4-8-16(11)20-18(22)14-9-12-5-2-3-6-13(12)10-17(14)21/h2-10,21H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6882 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.76556	SlogP: 4.75952	Reactive groups: 0

Topological Properties
Globularity: 0.0178676	Sterimol/B1: 2.11216	Sterimol/B2: 2.2283	Sterimol/B3: 3.212
Sterimol/B4: 7.31773	Sterimol/L: 16.233

Surface and Volume Properties
Accessible surface: 533.067	Positive charged surface: 260.468	Negative charged surface: 261.763	Volume: 285.25
Hydrophobic surface: 465.103	Hydrophilic surface: 67.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.