MMsINC Database Search


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MMsINC code: MMs03212110

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1ccc(cc1)-c1n(c2c(cc(O)cc2)c1C)CC

InChI:

InChI=1/C17H17NO2/c1-3-18-16-9-8-14(20)10-15(16)11(2)17(18)12-4-6-13(19)7-5-12/h4-10,19-20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7194 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.72775	SlogP: 4.31422	Reactive groups: 0

Topological Properties
Globularity: 0.0729284	Sterimol/B1: 2.0338	Sterimol/B2: 2.50444	Sterimol/B3: 4.37827
Sterimol/B4: 7.66194	Sterimol/L: 14.9561

Surface and Volume Properties
Accessible surface: 500.94	Positive charged surface: 300.904	Negative charged surface: 194.065	Volume: 268.625
Hydrophobic surface: 372.296	Hydrophilic surface: 128.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.