MMsINC Database Search


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MMsINC code: MMs01455123

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4521 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.29712	SlogP: 2.01972	Reactive groups: 0

Topological Properties
Globularity: 0.015206	Sterimol/B1: 2.95534	Sterimol/B2: 3.05474	Sterimol/B3: 3.21322
Sterimol/B4: 5.25332	Sterimol/L: 19.334

Surface and Volume Properties
Accessible surface: 568.314	Positive charged surface: 387.16	Negative charged surface: 181.154	Volume: 281
Hydrophobic surface: 406.952	Hydrophilic surface: 161.362

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.