MMsINC Database Search


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MMsINC code: MMs02698433

Type: Neutral
Formula: C₁₅H₁₀ClNO

SMILES:

Clc1ccccc1/C(=C\c1ccc(O)cc1)/C#N

InChI:

InChI=1/C15H10ClNO/c16-15-4-2-1-3-14(15)12(10-17)9-11-5-7-13(18)8-6-11/h1-9,18H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3767 kcal/mol

Physical Properties
Molecular Weight: 255.704 g/mol	logS: -4.39146	SlogP: 4.10978	Reactive groups: 0

Topological Properties
Globularity: 0.047337	Sterimol/B1: 2.80816	Sterimol/B2: 3.62032	Sterimol/B3: 3.67465
Sterimol/B4: 5.59209	Sterimol/L: 14.8978

Surface and Volume Properties
Accessible surface: 465.606	Positive charged surface: 221.736	Negative charged surface: 243.87	Volume: 240.875
Hydrophobic surface: 362.609	Hydrophilic surface: 102.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.