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MMsINC code: MMs03560962

Type: Ionized
Formula: C₂₁H₁₈NO₃-

SMILES:

O(CCC)c1ccc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H19NO3/c1-2-13-25-17-11-8-15(9-12-17)7-10-16-14-19(21(23)24)18-5-3-4-6-20(18)22-16/h3-12,14H,2,13H2,1H3,(H,23,24)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3474 kcal/mol

Physical Properties
Molecular Weight: 332.379 g/mol	logS: -5.18283	SlogP: 3.5575	Reactive groups: 0

Topological Properties
Globularity: 0.0126474	Sterimol/B1: 2.56926	Sterimol/B2: 3.3608	Sterimol/B3: 5.01214
Sterimol/B4: 5.34837	Sterimol/L: 20.9576

Surface and Volume Properties
Accessible surface: 629.155	Positive charged surface: 352.042	Negative charged surface: 271.371	Volume: 331.25
Hydrophobic surface: 500.786	Hydrophilic surface: 128.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03560961
PUBCHEM-ZINC06138783