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MMsINC code: MMs02631201

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C1CCCc2n(c(cc12)-c1ccccc1)-c1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7971 kcal/mol

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

Topological Properties
Globularity: 0.131816	Sterimol/B1: 2.53189	Sterimol/B2: 3.31305	Sterimol/B3: 4.93256
Sterimol/B4: 8.36623	Sterimol/L: 13.7198

Surface and Volume Properties
Accessible surface: 558.103	Positive charged surface: 304.102	Negative charged surface: 254.001	Volume: 317.625
Hydrophobic surface: 423.819	Hydrophilic surface: 134.284

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

search links for this molecule:

Parent related molecule:

MMs02631200
PUBCHEM-ZINC00064873