MMsINC Database Search


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MMsINC code: MMs02102715

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1c2c(nc(cc2)-c2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C18H17NO2/c1-12-4-6-13(7-5-12)15-9-8-14-16(20-2)10-11-17(21-3)18(14)19-15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.767 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.94328	SlogP: 4.22742	Reactive groups: 0

Topological Properties
Globularity: 0.00791481	Sterimol/B1: 2.37883	Sterimol/B2: 2.51228	Sterimol/B3: 4.99809
Sterimol/B4: 6.11185	Sterimol/L: 15.769

Surface and Volume Properties
Accessible surface: 535.517	Positive charged surface: 360.043	Negative charged surface: 164.853	Volume: 282
Hydrophobic surface: 506.885	Hydrophilic surface: 28.632

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.