MMsINC Database Search


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MMsINC code: MMs00124822

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(C(=O)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2687 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.94464	SlogP: 2.94792	Reactive groups: 0

Topological Properties
Globularity: 0.0729219	Sterimol/B1: 2.20389	Sterimol/B2: 2.42271	Sterimol/B3: 4.65833
Sterimol/B4: 9.65411	Sterimol/L: 13.4214

Surface and Volume Properties
Accessible surface: 534.199	Positive charged surface: 336.211	Negative charged surface: 193.03	Volume: 266.375
Hydrophobic surface: 430.431	Hydrophilic surface: 103.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.