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MMsINC code: MMs00541053

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(C(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H17NO4/c23-20(26-15-11-9-14(10-12-15)21(24)25)13-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-12,20,23H,13H2,(H,24,25)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1062 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -5.16823	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0826251	Sterimol/B1: 3.40752	Sterimol/B2: 3.50179	Sterimol/B3: 4.66681
Sterimol/B4: 8.12179	Sterimol/L: 17.1253

Surface and Volume Properties
Accessible surface: 586.99	Positive charged surface: 283.925	Negative charged surface: 291.865	Volume: 327.75
Hydrophobic surface: 463.475	Hydrophilic surface: 123.515

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

MMs00541052
CHEMBLOCK-ZINC03904789