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MMsINC code: MMs02632152

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C1CCCc2n(c(cc12)-c1ccccc1)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H17NO3/c23-20-12-6-11-18-16(20)13-19(14-7-2-1-3-8-14)22(18)17-10-5-4-9-15(17)21(24)25/h1-5,7-10,13H,6,11-12H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2504 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -4.89639	SlogP: 3.02677	Reactive groups: 0

Topological Properties
Globularity: 0.18236	Sterimol/B1: 3.17403	Sterimol/B2: 3.33807	Sterimol/B3: 5.33786
Sterimol/B4: 7.97224	Sterimol/L: 13.8701

Surface and Volume Properties
Accessible surface: 539.374	Positive charged surface: 309.007	Negative charged surface: 230.368	Volume: 317.125
Hydrophobic surface: 438.035	Hydrophilic surface: 101.339

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:

MMs02632151
PUBCHEM-ZINC00086513