MMsINC Database Search


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MMsINC code: MMs02672690

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

Clc1ccc(cc1)C(O)C1CC1

InChI:

InChI=1/C10H11ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3406 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.5189	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.105686	Sterimol/B1: 2.4865	Sterimol/B2: 3.23682	Sterimol/B3: 3.25181
Sterimol/B4: 5.05562	Sterimol/L: 12.1549

Surface and Volume Properties
Accessible surface: 375.803	Positive charged surface: 187.632	Negative charged surface: 188.172	Volume: 177.25
Hydrophobic surface: 307.772	Hydrophilic surface: 68.031

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