MMsINC Database Search


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MMsINC code: MMs02755416

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(C(OC)=O)c(O)cc1

InChI:

InChI=1/C15H12ClNO4/c1-21-15(20)12-8-11(6-7-13(12)18)17-14(19)9-2-4-10(16)5-3-9/h2-8,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.952 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -4.10894	SlogP: 3.0845	Reactive groups: 0

Topological Properties
Globularity: 0.0233517	Sterimol/B1: 2.38584	Sterimol/B2: 2.4145	Sterimol/B3: 3.14718
Sterimol/B4: 8.33647	Sterimol/L: 15.9271

Surface and Volume Properties
Accessible surface: 535.435	Positive charged surface: 294.386	Negative charged surface: 241.049	Volume: 266.875
Hydrophobic surface: 421.567	Hydrophilic surface: 113.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.