MMsINC Database Search


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MMsINC code: MMs02317558

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O(C(=O)C(Cc1c2c([nH]c1)cccc2)C(OCC)=O)CC

InChI:

InChI=1/C16H19NO4/c1-3-20-15(18)13(16(19)21-4-2)9-11-10-17-14-8-6-5-7-12(11)14/h5-8,10,13,17H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0534 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.93705	SlogP: 2.45277	Reactive groups: 0

Topological Properties
Globularity: 0.100085	Sterimol/B1: 2.39564	Sterimol/B2: 4.8343	Sterimol/B3: 4.91991
Sterimol/B4: 6.89416	Sterimol/L: 15.1675

Surface and Volume Properties
Accessible surface: 536.041	Positive charged surface: 352.834	Negative charged surface: 178.395	Volume: 282.75
Hydrophobic surface: 403.093	Hydrophilic surface: 132.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.