MMsINC Database Search


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MMsINC code: MMs01293771

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1cc2c(cc1)C(=O)N(C)C2=O

InChI:

InChI=1/C18H13ClN2O3/c1-21-17(23)14-8-7-13(10-15(14)18(21)24)20-16(22)9-4-11-2-5-12(19)6-3-11/h2-10H,1H3,(H,20,22)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0877 kcal/mol

Physical Properties
Molecular Weight: 340.766 g/mol	logS: -5.14483	SlogP: 3.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0105757	Sterimol/B1: 2.51717	Sterimol/B2: 3.12233	Sterimol/B3: 3.5608
Sterimol/B4: 4.67455	Sterimol/L: 20.5315

Surface and Volume Properties
Accessible surface: 583.242	Positive charged surface: 293.88	Negative charged surface: 289.362	Volume: 302.5
Hydrophobic surface: 448.14	Hydrophilic surface: 135.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.