MMsINC Database Search


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MMsINC code: MMs03610287

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1c(cc(cc1C)\C=N\c1cc(ccc1)C(OC)=O)C

InChI:

InChI=1/C17H17NO3/c1-11-7-13(8-12(2)16(11)19)10-18-15-6-4-5-14(9-15)17(20)21-3/h4-10,19H,1-3H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6281 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.65034	SlogP: 3.54624	Reactive groups: 0

Topological Properties
Globularity: 0.0344904	Sterimol/B1: 2.31655	Sterimol/B2: 2.95426	Sterimol/B3: 4.27467
Sterimol/B4: 6.62934	Sterimol/L: 17.5666

Surface and Volume Properties
Accessible surface: 558.162	Positive charged surface: 369.46	Negative charged surface: 188.702	Volume: 283
Hydrophobic surface: 466.345	Hydrophilic surface: 91.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.