MMsINC Database Search


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MMsINC code: MMs02265359

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

Clc1cc(C)c(O)c(C)c1C

InChI:

InChI=1/C9H11ClO/c1-5-4-8(10)6(2)7(3)9(5)11/h4,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1168 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.23863	SlogP: 2.97086	Reactive groups: 0

Topological Properties
Globularity: 0.0509003	Sterimol/B1: 2.50507	Sterimol/B2: 2.54073	Sterimol/B3: 4.29277
Sterimol/B4: 5.25588	Sterimol/L: 9.67883

Surface and Volume Properties
Accessible surface: 352.832	Positive charged surface: 189.844	Negative charged surface: 162.987	Volume: 165.25
Hydrophobic surface: 316.779	Hydrophilic surface: 36.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.