MMsINC Database Search


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MMsINC code: MMs02845290

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

Clc1cc(CC)c(O)c(c1)C

InChI:

InChI=1/C9H11ClO/c1-3-7-5-8(10)4-6(2)9(7)11/h4-5,11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3181 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.59338	SlogP: 2.91639	Reactive groups: 0

Topological Properties
Globularity: 0.104213	Sterimol/B1: 2.09491	Sterimol/B2: 3.255	Sterimol/B3: 3.43504
Sterimol/B4: 6.30903	Sterimol/L: 10.4438

Surface and Volume Properties
Accessible surface: 361.449	Positive charged surface: 194.763	Negative charged surface: 166.686	Volume: 165
Hydrophobic surface: 304.647	Hydrophilic surface: 56.802

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.