MMsINC Database Search


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MMsINC code: MMs00607411

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C(C(=O)Nc1ccccc1C)C)c1ccccc1OC

InChI:

InChI=1/C17H19NO3/c1-12-8-4-5-9-14(12)18-17(19)13(2)21-16-11-7-6-10-15(16)20-3/h4-11,13H,1-3H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.192 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.96975	SlogP: 3.40962	Reactive groups: 0

Topological Properties
Globularity: 0.0547423	Sterimol/B1: 2.55901	Sterimol/B2: 3.5892	Sterimol/B3: 3.70017
Sterimol/B4: 6.65495	Sterimol/L: 15.5308

Surface and Volume Properties
Accessible surface: 549.81	Positive charged surface: 349.408	Negative charged surface: 200.403	Volume: 284.75
Hydrophobic surface: 486.518	Hydrophilic surface: 63.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.