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MMsINC code: MMs02116239

Type: Neutral
Formula: C₂₁H₁₇NO₃

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)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6655 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.07096	SlogP: 4.3735	Reactive groups: 0

Topological Properties
Globularity: 0.263235	Sterimol/B1: 2.40518	Sterimol/B2: 3.053	Sterimol/B3: 5.36647
Sterimol/B4: 9.07175	Sterimol/L: 13.2307

Surface and Volume Properties
Accessible surface: 544.98	Positive charged surface: 299.027	Negative charged surface: 237.092	Volume: 314.75
Hydrophobic surface: 434.363	Hydrophilic surface: 110.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02116240
KEYORGANICS-ZINC04014628