MMsINC Database Search


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MMsINC code: MMs01440911

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C18H19NO4/c1-13(18(21)19-15-6-4-3-5-7-15)23-17(20)12-14-8-10-16(22-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7169 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.2021	SlogP: 2.80807	Reactive groups: 1

Topological Properties
Globularity: 0.0307773	Sterimol/B1: 2.03893	Sterimol/B2: 3.33217	Sterimol/B3: 3.52042
Sterimol/B4: 6.39116	Sterimol/L: 20.2753

Surface and Volume Properties
Accessible surface: 601.653	Positive charged surface: 383.814	Negative charged surface: 217.839	Volume: 306
Hydrophobic surface: 504.645	Hydrophilic surface: 97.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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.