MMsINC Database Search


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MMsINC code: MMs02116240

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C1N(Cc2c1cccc2)C(CC(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17NO3/c23-20(24)12-19(18-11-5-8-14-6-1-3-9-16(14)18)22-13-15-7-2-4-10-17(15)21(22)25/h1-11,19H,12-13H2,(H,23,24)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0642 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -5.33141	SlogP: 3.0388	Reactive groups: 0

Topological Properties
Globularity: 0.275452	Sterimol/B1: 2.34487	Sterimol/B2: 4.47184	Sterimol/B3: 4.91177
Sterimol/B4: 8.4584	Sterimol/L: 13.6032

Surface and Volume Properties
Accessible surface: 551.133	Positive charged surface: 274.819	Negative charged surface: 265.212	Volume: 315.5
Hydrophobic surface: 438.251	Hydrophilic surface: 112.882

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:

MMs02116239
KEYORGANICS-ZINC04014628