MMsINC Database Search


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MMsINC code: MMs00100634

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H13ClN2O3/c1-10(15(21)19-14-9-5-4-8-13(14)18)20-16(22)11-6-2-3-7-12(11)17(20)23/h2-10H,1H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7543 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.99266	SlogP: 2.9632	Reactive groups: 0

Topological Properties
Globularity: 0.0726843	Sterimol/B1: 2.19388	Sterimol/B2: 2.21985	Sterimol/B3: 5.12863
Sterimol/B4: 6.85059	Sterimol/L: 16.1119

Surface and Volume Properties
Accessible surface: 541.85	Positive charged surface: 259.793	Negative charged surface: 282.057	Volume: 289.875
Hydrophobic surface: 437.157	Hydrophilic surface: 104.693

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.