MMsINC Database Search


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MMsINC code: MMs03210066

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C(=O)C)c1c2c(n(cc2)C)c(OC)cc1-c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-12(20)22-18-14-9-10-19(2)17(14)16(21-3)11-15(18)13-7-5-4-6-8-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2517 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.39907	SlogP: 4.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0763662	Sterimol/B1: 2.14656	Sterimol/B2: 2.86868	Sterimol/B3: 4.19929
Sterimol/B4: 8.91976	Sterimol/L: 14.0078

Surface and Volume Properties
Accessible surface: 532.129	Positive charged surface: 354.631	Negative charged surface: 171.01	Volume: 292
Hydrophobic surface: 483.482	Hydrophilic surface: 48.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.