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MMsINC code: MMs01430716

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)C(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C17H17NO4/c1-12(16(20)18-15-5-3-2-4-6-15)22-17(21)14-9-7-13(11-19)8-10-14/h2-10,12,19H,11H2,1H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8038 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.86127	SlogP: 2.6293	Reactive groups: 0

Topological Properties
Globularity: 0.027644	Sterimol/B1: 2.21461	Sterimol/B2: 2.46379	Sterimol/B3: 3.87128
Sterimol/B4: 7.37283	Sterimol/L: 18.0764

Surface and Volume Properties
Accessible surface: 579.19	Positive charged surface: 340.742	Negative charged surface: 238.447	Volume: 288.5
Hydrophobic surface: 425.178	Hydrophilic surface: 154.012

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: no related molecules available.