MMsINC Database Search


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MMsINC code: MMs01311018

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1ccc(NC(=O)COC(=O)C(Oc2ccc(Cl)cc2)(C)C)cc1

InChI:

InChI=1/C18H17Cl2NO4/c1-18(2,25-15-9-5-13(20)6-10-15)17(23)24-11-16(22)21-14-7-3-12(19)4-8-14/h3-10H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.723 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.96286	SlogP: 4.3327	Reactive groups: 0

Topological Properties
Globularity: 0.0628186	Sterimol/B1: 2.4447	Sterimol/B2: 3.50734	Sterimol/B3: 4.71464
Sterimol/B4: 7.58573	Sterimol/L: 19.2741

Surface and Volume Properties
Accessible surface: 632.194	Positive charged surface: 300.827	Negative charged surface: 331.367	Volume: 334.5
Hydrophobic surface: 526.621	Hydrophilic surface: 105.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.