MMsINC Database Search


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MMsINC code: MMs02884541

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)C)CCN(CCOC(=O)C)c1cc(ccc1)C

InChI:

InChI=1/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0385 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.61727	SlogP: 1.92762	Reactive groups: 0

Topological Properties
Globularity: 0.272029	Sterimol/B1: 2.44118	Sterimol/B2: 5.80712	Sterimol/B3: 5.8573
Sterimol/B4: 6.89271	Sterimol/L: 12.8875

Surface and Volume Properties
Accessible surface: 558.014	Positive charged surface: 361.734	Negative charged surface: 196.281	Volume: 280.625
Hydrophobic surface: 459.862	Hydrophilic surface: 98.152

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.