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MMsINC code: MMs03021772

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1cc(cc(C(=O)NCC(O)C)c1O)CC=C

InChI:

InChI=1/C14H19NO4/c1-4-5-10-6-11(13(17)12(7-10)19-3)14(18)15-8-9(2)16/h4,6-7,9,16-17H,1,5,8H2,2-3H3,(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1337 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.81572	SlogP: 1.23987	Reactive groups: 0

Topological Properties
Globularity: 0.0402253	Sterimol/B1: 2.85058	Sterimol/B2: 3.42183	Sterimol/B3: 5.30698
Sterimol/B4: 5.34007	Sterimol/L: 14.9907

Surface and Volume Properties
Accessible surface: 533.486	Positive charged surface: 383.435	Negative charged surface: 150.051	Volume: 263.375
Hydrophobic surface: 333.007	Hydrophilic surface: 200.479

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.