MMsINC Database Search


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MMsINC code: MMs03149349

Type: Neutral
Formula: C₁₂H₁₂ClNO₂

SMILES:

Clc1cc2cc(n(c2cc1)C)C(OCC)=O

InChI:

InChI=1/C12H12ClNO2/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6736 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -3.16494	SlogP: 3.3676	Reactive groups: 0

Topological Properties
Globularity: 0.0154506	Sterimol/B1: 2.37763	Sterimol/B2: 2.50035	Sterimol/B3: 3.41515
Sterimol/B4: 4.81161	Sterimol/L: 15.4703

Surface and Volume Properties
Accessible surface: 448.058	Positive charged surface: 246.359	Negative charged surface: 196.287	Volume: 221.125
Hydrophobic surface: 380.86	Hydrophilic surface: 67.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.