MMsINC Database Search


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MMsINC code: MMs03341200

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H15ClN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9263 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.2501	SlogP: 3.60507	Reactive groups: 0

Topological Properties
Globularity: 0.137678	Sterimol/B1: 3.75358	Sterimol/B2: 4.20214	Sterimol/B3: 4.76421
Sterimol/B4: 8.72542	Sterimol/L: 13.5702

Surface and Volume Properties
Accessible surface: 549.231	Positive charged surface: 279.118	Negative charged surface: 264.269	Volume: 295
Hydrophobic surface: 428.262	Hydrophilic surface: 120.969

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.