MMsINC Database Search


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MMsINC code: MMs02742088

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)CCc1nc2c(cccc2)c(OC)c1

InChI:

InChI=1/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0779 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -3.99622	SlogP: 3.75724	Reactive groups: 0

Topological Properties
Globularity: 0.0275393	Sterimol/B1: 2.22207	Sterimol/B2: 2.6122	Sterimol/B3: 3.45729
Sterimol/B4: 8.81189	Sterimol/L: 17.2888

Surface and Volume Properties
Accessible surface: 565.855	Positive charged surface: 379.109	Negative charged surface: 181.211	Volume: 298.125
Hydrophobic surface: 492.185	Hydrophilic surface: 73.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.