MMsINC Database Search


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MMsINC code: MMs01642841

Type: Neutral
Formula: C₁₇H₁₇ClO₂

SMILES:

Clc1ccc(cc1)CC(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C17H17ClO2/c1-11-4-5-12(2)17(13(11)3)20-16(19)10-14-6-8-15(18)9-7-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7069 kcal/mol

Physical Properties
Molecular Weight: 288.774 g/mol	logS: -5.08956	SlogP: 4.41333	Reactive groups: 0

Topological Properties
Globularity: 0.100274	Sterimol/B1: 2.40601	Sterimol/B2: 3.55706	Sterimol/B3: 4.44266
Sterimol/B4: 7.17186	Sterimol/L: 15.084

Surface and Volume Properties
Accessible surface: 530.552	Positive charged surface: 275.479	Negative charged surface: 255.073	Volume: 281.125
Hydrophobic surface: 510.363	Hydrophilic surface: 20.189

Pharmacophoric Properties
Hydrogen bond donors: 0	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.