MMsINC Database Search


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MMsINC code: MMs00111893

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1c2c(OCC1C(NC(=O)c1ccccc1)C)cccc2

InChI:

InChI=1/C17H17NO3/c1-12(18-17(19)13-7-3-2-4-8-13)16-11-20-14-9-5-6-10-15(14)21-16/h2-10,12,16H,11H2,1H3,(H,18,19)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6876 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.90216	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.109478	Sterimol/B1: 2.32496	Sterimol/B2: 2.62012	Sterimol/B3: 5.27962
Sterimol/B4: 7.62966	Sterimol/L: 15.4253

Surface and Volume Properties
Accessible surface: 532.214	Positive charged surface: 315.978	Negative charged surface: 216.236	Volume: 278.375
Hydrophobic surface: 469.754	Hydrophilic surface: 62.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.