MMsINC Database Search


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MMsINC code: MMs00092707

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

OC1CCCc2c1[nH]c1c2cc(cc1)C(OCC)=O

InChI:

InChI=1/C15H17NO3/c1-2-19-15(18)9-6-7-12-11(8-9)10-4-3-5-13(17)14(10)16-12/h6-8,13,16-17H,2-5H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3728 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.89507	SlogP: 2.80977	Reactive groups: 0

Topological Properties
Globularity: 0.0224802	Sterimol/B1: 2.9172	Sterimol/B2: 3.11526	Sterimol/B3: 4.1516
Sterimol/B4: 4.60498	Sterimol/L: 16.3949

Surface and Volume Properties
Accessible surface: 494.036	Positive charged surface: 342.396	Negative charged surface: 145.771	Volume: 251
Hydrophobic surface: 363.045	Hydrophilic surface: 130.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.