MMsINC Database Search


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MMsINC code: MMs00111048

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(CC)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H19NO3/c1-5-18-11-7-8-13-12(9-11)14(10(3)16(13)4)15(17)19-6-2/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7535 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.96871	SlogP: 3.42132	Reactive groups: 0

Topological Properties
Globularity: 0.0481762	Sterimol/B1: 3.14566	Sterimol/B2: 3.61762	Sterimol/B3: 3.64818
Sterimol/B4: 7.92203	Sterimol/L: 14.3569

Surface and Volume Properties
Accessible surface: 536.049	Positive charged surface: 360.358	Negative charged surface: 170	Volume: 265
Hydrophobic surface: 442.217	Hydrophilic surface: 93.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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.