MMsINC Database Search


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MMsINC code: MMs03025101

Type: Neutral
Formula: C₁₇H₂₃ClO₃

SMILES:

Clc1cc(ccc1C(C)C)C(=O)CCC(OCCCC)=O

InChI:

InChI=1/C17H23ClO3/c1-4-5-10-21-17(20)9-8-16(19)13-6-7-14(12(2)3)15(18)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1606 kcal/mol

Physical Properties
Molecular Weight: 310.821 g/mol	logS: -4.8312	SlogP: 4.7696	Reactive groups: 1

Topological Properties
Globularity: 0.0203792	Sterimol/B1: 3.6239	Sterimol/B2: 3.62504	Sterimol/B3: 4.19898
Sterimol/B4: 4.85952	Sterimol/L: 20.7053

Surface and Volume Properties
Accessible surface: 607.657	Positive charged surface: 384.037	Negative charged surface: 223.621	Volume: 309.75
Hydrophobic surface: 472.591	Hydrophilic surface: 135.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.