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MMsINC code: MMs00446092

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1N(Cc2c1cccc2)C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H15NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5717 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.37263	SlogP: 2.60467	Reactive groups: 0

Topological Properties
Globularity: 0.170975	Sterimol/B1: 2.54678	Sterimol/B2: 3.4744	Sterimol/B3: 3.98518
Sterimol/B4: 9.26517	Sterimol/L: 12.6711

Surface and Volume Properties
Accessible surface: 492.858	Positive charged surface: 279.179	Negative charged surface: 213.679	Volume: 268
Hydrophobic surface: 384.555	Hydrophilic surface: 108.303

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

MMs00446093
AURORAFEINCHEMIE-ZINC00170228