MMsINC Database Search


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MMsINC code: MMs01402050

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H15Cl2NO4/c1-10(22)12-4-3-5-16(8-12)21-17(23)11(2)25-18(24)13-6-14(19)9-15(20)7-13/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)=80.2076 kcal/mol

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

Topological Properties
Globularity: 0.0436846	Sterimol/B1: 2.16014	Sterimol/B2: 2.32362	Sterimol/B3: 5.14099
Sterimol/B4: 8.1377	Sterimol/L: 18.4113

Surface and Volume Properties
Accessible surface: 633.276	Positive charged surface: 279.28	Negative charged surface: 353.996	Volume: 329.625
Hydrophobic surface: 502.219	Hydrophilic surface: 131.057

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.