MMsINC Database Search


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MMsINC code: MMs01253363

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C16H17NO3/c1-11(16(19)20-2)17-15(18)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2183 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.20574	SlogP: 2.05997	Reactive groups: 0

Topological Properties
Globularity: 0.0583768	Sterimol/B1: 2.26702	Sterimol/B2: 2.95492	Sterimol/B3: 4.38221
Sterimol/B4: 6.89317	Sterimol/L: 15.5673

Surface and Volume Properties
Accessible surface: 527.317	Positive charged surface: 336.396	Negative charged surface: 182.902	Volume: 268
Hydrophobic surface: 441.691	Hydrophilic surface: 85.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.