MMsINC Database Search


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MMsINC code: MMs02197588

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C15H12ClNO4/c16-11-4-6-13(7-5-11)21-9-14(18)17-12-3-1-2-10(8-12)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7748 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -4.13538	SlogP: 3.0557	Reactive groups: 0

Topological Properties
Globularity: 0.0143887	Sterimol/B1: 2.23164	Sterimol/B2: 2.77635	Sterimol/B3: 3.06345
Sterimol/B4: 6.27949	Sterimol/L: 17.7716

Surface and Volume Properties
Accessible surface: 534.24	Positive charged surface: 267.003	Negative charged surface: 267.237	Volume: 267.375
Hydrophobic surface: 383.332	Hydrophilic surface: 150.908

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02197589
NANOSIN-ZINC01512964