MMsINC Database Search


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MMsINC code: MMs01455308

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H19NO4/c1-10-5-4-8-12(14(10)18)15(19)20-9-13(17)16-11-6-2-3-7-11/h4-5,8,11,18H,2-3,6-7,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1598 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.69362	SlogP: 1.91622	Reactive groups: 0

Topological Properties
Globularity: 0.0293624	Sterimol/B1: 3.13392	Sterimol/B2: 3.13633	Sterimol/B3: 3.8514
Sterimol/B4: 5.33249	Sterimol/L: 17.6595

Surface and Volume Properties
Accessible surface: 540.207	Positive charged surface: 369.294	Negative charged surface: 170.913	Volume: 269
Hydrophobic surface: 429.229	Hydrophilic surface: 110.978

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.