MMsINC Database Search


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MMsINC code: MMs00509474

Type: Ionized
Formula: C₂₁H₁₃ClNO₃-

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H14ClNO3/c1-12-6-7-13(10-16(12)22)19-8-9-20(26-19)18-11-15(21(24)25)14-4-2-3-5-17(14)23-18/h2-11H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.52 kcal/mol

Physical Properties
Molecular Weight: 362.792 g/mol	logS: -7.45584	SlogP: 4.48712	Reactive groups: 0

Topological Properties
Globularity: 0.00302198	Sterimol/B1: 2.38709	Sterimol/B2: 2.57618	Sterimol/B3: 4.10837
Sterimol/B4: 6.29501	Sterimol/L: 18.1209

Surface and Volume Properties
Accessible surface: 598.922	Positive charged surface: 266.107	Negative charged surface: 328.114	Volume: 328.125
Hydrophobic surface: 495.875	Hydrophilic surface: 103.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00509473
CHEMBLOCK-ZINC00934720