MMsINC Database Search


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MMsINC code: MMs01063441

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

o1c2cc(n(c2cc1C)Cc1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C17H17NO3/c1-11-4-6-13(7-5-11)10-18-14-8-12(2)21-16(14)9-15(18)17(19)20-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1014 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.2261	SlogP: 3.95244	Reactive groups: 0

Topological Properties
Globularity: 0.106125	Sterimol/B1: 2.34188	Sterimol/B2: 2.59046	Sterimol/B3: 4.64736
Sterimol/B4: 9.48296	Sterimol/L: 13.3896

Surface and Volume Properties
Accessible surface: 526.72	Positive charged surface: 325.084	Negative charged surface: 201.636	Volume: 279.875
Hydrophobic surface: 463.502	Hydrophilic surface: 63.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.