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MMsINC code: MMs01221881

Type: Tautomer
Formula: C₁₈H₁₇NO₃

SMILES:

O=C1N(Cc2c1cccc2)c1ccc(cc1)C(CC)C(O)=O

InChI:

InChI=1/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8934 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.11914	SlogP: 3.6916	Reactive groups: 0

Topological Properties
Globularity: 0.0679463	Sterimol/B1: 2.46482	Sterimol/B2: 2.88976	Sterimol/B3: 4.86851
Sterimol/B4: 5.67688	Sterimol/L: 16.2876

Surface and Volume Properties
Accessible surface: 526.154	Positive charged surface: 318.918	Negative charged surface: 207.236	Volume: 282.5
Hydrophobic surface: 380.559	Hydrophilic surface: 145.595

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

search links for this molecule:

Parent related molecule:

MMs01221880
ENAMINE-ZINC00003955