MMsINC Database Search


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MMsINC code: MMs03377917

Type: Neutral
Formula: C₁₈H₂₃ClO₂

SMILES:

Clc1cc(O)cc2c1C1C(C3CCC(O)C3(CC1)C)CC2

InChI:

InChI=1/C18H23ClO2/c1-18-7-6-13-12(14(18)4-5-16(18)21)3-2-10-8-11(20)9-15(19)17(10)13/h8-9,12-14,16,20-21H,2-7H2,1H3/t12-,13+,14+,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.355 kcal/mol

Physical Properties
Molecular Weight: 306.833 g/mol	logS: -4.63923	SlogP: 4.26257	Reactive groups: 0

Topological Properties
Globularity: 0.102173	Sterimol/B1: 1.969	Sterimol/B2: 4.3365	Sterimol/B3: 4.86679
Sterimol/B4: 5.14721	Sterimol/L: 14.5078

Surface and Volume Properties
Accessible surface: 492.397	Positive charged surface: 327.726	Negative charged surface: 164.671	Volume: 287.5
Hydrophobic surface: 384.054	Hydrophilic surface: 108.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.