MMsINC Database Search


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MMsINC code: MMs01400990

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C18H15Cl2NO4/c1-10(22)12-3-6-14(7-4-12)21-17(23)11(2)25-18(24)15-9-13(19)5-8-16(15)20/h3-9,11H,1-2H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.015 kcal/mol

Physical Properties
Molecular Weight: 380.227 g/mol	logS: -5.8711	SlogP: 4.38	Reactive groups: 0

Topological Properties
Globularity: 0.0381776	Sterimol/B1: 2.24867	Sterimol/B2: 2.24905	Sterimol/B3: 4.84034
Sterimol/B4: 8.21387	Sterimol/L: 18.4552

Surface and Volume Properties
Accessible surface: 626.232	Positive charged surface: 287.238	Negative charged surface: 338.994	Volume: 328.125
Hydrophobic surface: 505.198	Hydrophilic surface: 121.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.