MMsINC Database Search


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MMsINC code: MMs01729561

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)C2CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6291 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.78155	SlogP: 3.26242	Reactive groups: 0

Topological Properties
Globularity: 0.0667759	Sterimol/B1: 2.27285	Sterimol/B2: 4.54029	Sterimol/B3: 4.5642
Sterimol/B4: 6.84389	Sterimol/L: 14.1592

Surface and Volume Properties
Accessible surface: 505.805	Positive charged surface: 319.079	Negative charged surface: 181.524	Volume: 256.625
Hydrophobic surface: 366.134	Hydrophilic surface: 139.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.