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MMsINC code: MMs02286254

Type: Ionized
Formula: C₂₁H₁₇O₃-

SMILES:

O=C1c2c(CC13Cc1c(C3)cc3c(CCC3)c1C(=O)[O-])cccc2

InChI:

InChI=1/C21H18O3/c22-19-16-6-2-1-4-13(16)9-21(19)10-14-8-12-5-3-7-15(12)18(20(23)24)17(14)11-21/h1-2,4,6,8H,3,5,7,9-11H2,(H,23,24)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6921 kcal/mol

Physical Properties
Molecular Weight: 317.364 g/mol	logS: -5.10881	SlogP: 2.06265	Reactive groups: 0

Topological Properties
Globularity: 0.0859815	Sterimol/B1: 3.64859	Sterimol/B2: 4.34981	Sterimol/B3: 4.50004
Sterimol/B4: 4.84992	Sterimol/L: 16.4638

Surface and Volume Properties
Accessible surface: 544.26	Positive charged surface: 310.928	Negative charged surface: 233.332	Volume: 302.875
Hydrophobic surface: 440.53	Hydrophilic surface: 103.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02286253
NCID-ZINC01645354