MMsINC Database Search


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MMsINC code: MMs00798426

Type: Neutral
Formula: C₁₅H₁₀ClNO₃

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C15H10ClNO3/c1-9(18)19-12-5-2-10(3-6-12)15-17-13-8-11(16)4-7-14(13)20-15/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7889 kcal/mol

Physical Properties
Molecular Weight: 287.702 g/mol	logS: -5.78836	SlogP: 4.0735	Reactive groups: 0

Topological Properties
Globularity: 0.0130996	Sterimol/B1: 2.78417	Sterimol/B2: 3.05283	Sterimol/B3: 3.8944
Sterimol/B4: 4.01867	Sterimol/L: 17.7804

Surface and Volume Properties
Accessible surface: 508.278	Positive charged surface: 249.29	Negative charged surface: 258.988	Volume: 253.75
Hydrophobic surface: 426.133	Hydrophilic surface: 82.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.