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MMsINC code: MMs01746113

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(O)=O)C(C)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-11(12-6-3-2-4-7-12)18-10-13-8-5-9-14(17(20)21)15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9995 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.61193	SlogP: 3.4637	Reactive groups: 0

Topological Properties
Globularity: 0.1672	Sterimol/B1: 2.23582	Sterimol/B2: 4.28682	Sterimol/B3: 4.91598
Sterimol/B4: 6.51935	Sterimol/L: 13.4653

Surface and Volume Properties
Accessible surface: 491.031	Positive charged surface: 291.882	Negative charged surface: 199.149	Volume: 268.125
Hydrophobic surface: 357.609	Hydrophilic surface: 133.422

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

MMs01746114
IBS-ZINC00524870