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MMsINC code: MMs00923940

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(O)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C16H15NO3/c1-9-14-12(17-15(9)16(19)20)7-11(8-13(14)18)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5311 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.33844	SlogP: 2.93399	Reactive groups: 0

Topological Properties
Globularity: 0.0720425	Sterimol/B1: 2.9518	Sterimol/B2: 3.6375	Sterimol/B3: 3.80939
Sterimol/B4: 6.15199	Sterimol/L: 15.2553

Surface and Volume Properties
Accessible surface: 484.218	Positive charged surface: 286.32	Negative charged surface: 197.898	Volume: 256
Hydrophobic surface: 322.907	Hydrophilic surface: 161.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00923941
CHEMDIV-ZINC04035838