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MMsINC code: MMs00866060

Type: Ionized
Formula: C₂₁H₁₃ClNO₃-

SMILES:

Clc1cc(ccc1)-c1oc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H14ClNO3/c1-12-5-6-17-15(9-12)16(21(24)25)11-18(23-17)20-8-7-19(26-20)13-3-2-4-14(22)10-13/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)=65.7258 kcal/mol

Physical Properties
Molecular Weight: 362.792 g/mol	logS: -7.76929	SlogP: 4.48712	Reactive groups: 0

Topological Properties
Globularity: 0.00315708	Sterimol/B1: 2.53005	Sterimol/B2: 2.68835	Sterimol/B3: 4.99202
Sterimol/B4: 5.15718	Sterimol/L: 19.3252

Surface and Volume Properties
Accessible surface: 603.438	Positive charged surface: 264.948	Negative charged surface: 333.844	Volume: 328.625
Hydrophobic surface: 500.106	Hydrophilic surface: 103.332

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:

MMs00866059
CHEMDIV-ZINC01454206