MMsINC Database Search


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MMsINC code: MMs00328634

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

o1c2c(nc1-c1cc(OC)c(OC)cc1)cc(cc2)C

InChI:

InChI=1/C16H15NO3/c1-10-4-6-13-12(8-10)17-16(20-13)11-5-7-14(18-2)15(9-11)19-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9799 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -5.27523	SlogP: 3.82042	Reactive groups: 0

Topological Properties
Globularity: 0.00794833	Sterimol/B1: 2.37907	Sterimol/B2: 2.5123	Sterimol/B3: 3.06461
Sterimol/B4: 6.45818	Sterimol/L: 16.7411

Surface and Volume Properties
Accessible surface: 525.105	Positive charged surface: 366.013	Negative charged surface: 159.092	Volume: 261.25
Hydrophobic surface: 468.097	Hydrophilic surface: 57.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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.