MMsINC Database Search


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MMsINC code: MMs02330003

Type: Neutral
Formula: C₁₄H₂₁ClO

SMILES:

Clc1cc(ccc1O)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C14H21ClO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.371 kcal/mol

Physical Properties
Molecular Weight: 240.774 g/mol	logS: -5.83768	SlogP: 4.7594	Reactive groups: 0

Topological Properties
Globularity: 0.151316	Sterimol/B1: 1.969	Sterimol/B2: 3.93727	Sterimol/B3: 4.93296
Sterimol/B4: 5.29132	Sterimol/L: 12.8792

Surface and Volume Properties
Accessible surface: 446.033	Positive charged surface: 250.575	Negative charged surface: 195.459	Volume: 244.375
Hydrophobic surface: 325.478	Hydrophilic surface: 120.555

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.