MMsINC Database Search


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MMsINC code: MMs02191945

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC)c1cc2c(-c3c(cc(OCC)cc3)C2=NO)cc1

InChI:

InChI=1/C17H17NO3/c1-3-20-11-5-7-13-14-8-6-12(21-4-2)10-16(14)17(18-19)15(13)9-11/h5-10,19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6563 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.80897	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.00806974	Sterimol/B1: 2.37549	Sterimol/B2: 2.37719	Sterimol/B3: 3.85812
Sterimol/B4: 6.18441	Sterimol/L: 18.579

Surface and Volume Properties
Accessible surface: 543.877	Positive charged surface: 349.427	Negative charged surface: 182.784	Volume: 277.5
Hydrophobic surface: 404.879	Hydrophilic surface: 138.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.