MMsINC Database Search


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MMsINC code: MMs01401000

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H15Cl2NO4/c1-10(22)12-4-3-5-14(8-12)21-17(23)11(2)25-18(24)15-9-13(19)6-7-16(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)=91.4286 kcal/mol

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

Topological Properties
Globularity: 0.0438836	Sterimol/B1: 2.15715	Sterimol/B2: 2.35708	Sterimol/B3: 5.13303
Sterimol/B4: 8.14431	Sterimol/L: 17.3391

Surface and Volume Properties
Accessible surface: 623.321	Positive charged surface: 285.381	Negative charged surface: 337.94	Volume: 329.5
Hydrophobic surface: 502.814	Hydrophilic surface: 120.507

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.