MMsINC Database Search


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MMsINC code: MMs00651678

Type: Neutral
Formula: C₂₀H₂₁ClO₂

SMILES:

Clc1cc(C(C)C)c(OC(=O)C2CC2c2ccccc2)cc1C

InChI:

InChI=1/C20H21ClO2/c1-12(2)15-11-18(21)13(3)9-19(15)23-20(22)17-10-16(17)14-7-5-4-6-8-14/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.4 kcal/mol

Physical Properties
Molecular Weight: 328.839 g/mol	logS: -5.62773	SlogP: 5.48092	Reactive groups: 0

Topological Properties
Globularity: 0.297279	Sterimol/B1: 2.09227	Sterimol/B2: 5.01023	Sterimol/B3: 5.06493
Sterimol/B4: 8.80872	Sterimol/L: 13.081

Surface and Volume Properties
Accessible surface: 576.839	Positive charged surface: 330.143	Negative charged surface: 246.696	Volume: 325.875
Hydrophobic surface: 511.512	Hydrophilic surface: 65.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.