MMsINC Database Search


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MMsINC code: MMs02224745

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1ccc(cc1)C(O)Cc1ccc(cc1)C#N

InChI:

InChI=1/C15H12ClNO/c16-14-7-5-13(6-8-14)15(18)9-11-1-3-12(10-17)4-2-11/h1-8,15,18H,9H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0249 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -4.07049	SlogP: 3.58325	Reactive groups: 0

Topological Properties
Globularity: 0.0304678	Sterimol/B1: 2.4137	Sterimol/B2: 2.51718	Sterimol/B3: 3.56548
Sterimol/B4: 4.83468	Sterimol/L: 17.3887

Surface and Volume Properties
Accessible surface: 480.835	Positive charged surface: 218.899	Negative charged surface: 261.937	Volume: 246.5
Hydrophobic surface: 369.639	Hydrophilic surface: 111.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.