MMsINC Database Search


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MMsINC code: MMs02888072

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(C(n1c2c(cc(cc2)C)c2c1cccc2)C)CC

InChI:

InChI=1/C17H19NO/c1-4-19-13(3)18-16-8-6-5-7-14(16)15-11-12(2)9-10-17(15)18/h5-11,13H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6755 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.56718	SlogP: 4.75342	Reactive groups: 0

Topological Properties
Globularity: 0.111113	Sterimol/B1: 2.39032	Sterimol/B2: 3.50823	Sterimol/B3: 5.67693
Sterimol/B4: 7.54371	Sterimol/L: 13.9266

Surface and Volume Properties
Accessible surface: 508.764	Positive charged surface: 307.16	Negative charged surface: 189.57	Volume: 272.375
Hydrophobic surface: 464.979	Hydrophilic surface: 43.785

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