MMsINC Database Search


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MMsINC code: MMs00409649

Type: Neutral
Formula: C₁₈H₁₂ClNO₃

SMILES:

Clc1ccccc1C1C2=C(OC(=O)C1)c1c(NC2=O)cccc1

InChI:

InChI=1/C18H12ClNO3/c19-13-7-3-1-5-10(13)12-9-15(21)23-17-11-6-2-4-8-14(11)20-18(22)16(12)17/h1-8,12H,9H2,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.021 kcal/mol

Physical Properties
Molecular Weight: 325.751 g/mol	logS: -5.48769	SlogP: 3.7339	Reactive groups: 0

Topological Properties
Globularity: 0.106091	Sterimol/B1: 3.70512	Sterimol/B2: 4.51165	Sterimol/B3: 5.12734
Sterimol/B4: 5.79377	Sterimol/L: 13.8896

Surface and Volume Properties
Accessible surface: 501.157	Positive charged surface: 248.868	Negative charged surface: 252.289	Volume: 280.75
Hydrophobic surface: 401.76	Hydrophilic surface: 99.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.