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MMsINC code: MMs00834928

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1c(cccc1C)CC

InChI:

InChI=1/C14H17NO3/c1-3-10-6-4-5-9(2)13(10)15-8-11(14(17)18)7-12(15)16/h4-6,11H,3,7-8H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.45 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.10022	SlogP: 1.99489	Reactive groups: 0

Topological Properties
Globularity: 0.150798	Sterimol/B1: 2.47234	Sterimol/B2: 3.40828	Sterimol/B3: 3.99957
Sterimol/B4: 7.99004	Sterimol/L: 13.4411

Surface and Volume Properties
Accessible surface: 454.318	Positive charged surface: 275.16	Negative charged surface: 179.157	Volume: 242.5
Hydrophobic surface: 318.67	Hydrophilic surface: 135.648

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

MMs00834929
CHEMDIV-ZINC00151455