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MMsINC code: MMs00602341

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCCC1C(CC(=O)Nc1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9742 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.39015	SlogP: 2.20342	Reactive groups: 0

Topological Properties
Globularity: 0.0486812	Sterimol/B1: 2.84222	Sterimol/B2: 3.42158	Sterimol/B3: 3.43372
Sterimol/B4: 4.71399	Sterimol/L: 16.7408

Surface and Volume Properties
Accessible surface: 521.728	Positive charged surface: 359.567	Negative charged surface: 162.161	Volume: 267.5
Hydrophobic surface: 418.348	Hydrophilic surface: 103.38

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00602342
CHEMBRIDGE-ZINC00291759