MMsINC Database Search


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MMsINC code: MMs02368114

Type: Neutral
Formula: C₁₄H₂₁ClO₂

SMILES:

Clc1cc(O)cc(O)c1C(CC(C)(C)C)(C)C

InChI:

InChI=1/C14H21ClO2/c1-13(2,3)8-14(4,5)12-10(15)6-9(16)7-11(12)17/h6-7,16-17H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.909 kcal/mol

Physical Properties
Molecular Weight: 256.773 g/mol	logS: -5.16228	SlogP: 4.465	Reactive groups: 0

Topological Properties
Globularity: 0.415639	Sterimol/B1: 2.44436	Sterimol/B2: 3.79262	Sterimol/B3: 4.83893
Sterimol/B4: 6.19898	Sterimol/L: 11.6316

Surface and Volume Properties
Accessible surface: 425.195	Positive charged surface: 260.966	Negative charged surface: 164.23	Volume: 244
Hydrophobic surface: 278.117	Hydrophilic surface: 147.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.