MMsINC Database Search


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MMsINC code: MMs02595207

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2C)C(O)=O)ccc1

InChI:

InChI=1/C15H13ClN2O3/c1-9-5-6-10(14(19)20)7-13(9)18-15(21)17-12-4-2-3-11(16)8-12/h2-8H,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6458 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.11621	SlogP: 3.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0471548	Sterimol/B1: 2.00388	Sterimol/B2: 3.10556	Sterimol/B3: 3.99572
Sterimol/B4: 8.54066	Sterimol/L: 15.4233

Surface and Volume Properties
Accessible surface: 525.071	Positive charged surface: 267.805	Negative charged surface: 257.266	Volume: 267.5
Hydrophobic surface: 381.605	Hydrophilic surface: 143.466

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02595208
OTAVA-ZINC05375246