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MMsINC code: MMs01419053

Type: Tautomer
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1N(C)C(Cc2c1ccc(c2)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-18-15(11-5-3-2-4-6-11)10-13-9-12(17(20)21)7-8-14(13)16(18)19/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.185 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.34619	SlogP: 2.84967	Reactive groups: 0

Topological Properties
Globularity: 0.238948	Sterimol/B1: 2.49759	Sterimol/B2: 3.87454	Sterimol/B3: 4.11308
Sterimol/B4: 8.00753	Sterimol/L: 12.436

Surface and Volume Properties
Accessible surface: 492.39	Positive charged surface: 303.785	Negative charged surface: 188.605	Volume: 265.75
Hydrophobic surface: 365.254	Hydrophilic surface: 127.136

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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Parent related molecule:

MMs01419052
ENAMINE-ZINC03399283