MMsINC Database Search


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MMsINC code: MMs01473162

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NC1CCCC1)=O)C

InChI:

InChI=1/C15H19NO4/c1-10-6-7-12(13(17)8-10)15(19)20-9-14(18)16-11-4-2-3-5-11/h6-8,11,17H,2-5,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7775 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.00707	SlogP: 1.91622	Reactive groups: 0

Topological Properties
Globularity: 0.02997	Sterimol/B1: 2.72324	Sterimol/B2: 3.44396	Sterimol/B3: 3.56878
Sterimol/B4: 5.72575	Sterimol/L: 17.7189

Surface and Volume Properties
Accessible surface: 545.203	Positive charged surface: 369.402	Negative charged surface: 175.801	Volume: 270.625
Hydrophobic surface: 425.777	Hydrophilic surface: 119.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.