MMsINC Database Search


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MMsINC code: MMs03215581

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC1c2c(nc3c(cccc3)c2C)-c2c(cccc2)C1O

InChI:

InChI=1/C18H15NO2/c1-10-11-6-4-5-9-14(11)19-16-12-7-2-3-8-13(12)17(20)18(21)15(10)16/h2-9,17-18,20-21H,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1396 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.5334	SlogP: 3.48162	Reactive groups: 0

Topological Properties
Globularity: 0.0586736	Sterimol/B1: 2.12833	Sterimol/B2: 3.28058	Sterimol/B3: 3.97747
Sterimol/B4: 7.44666	Sterimol/L: 14.1698

Surface and Volume Properties
Accessible surface: 486.269	Positive charged surface: 278.723	Negative charged surface: 198.213	Volume: 263.25
Hydrophobic surface: 381.414	Hydrophilic surface: 104.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.