MMsINC Database Search


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MMsINC code: MMs00696911

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CCCC(=O)NC(C)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H23NO3/c1-15(16-7-4-3-5-8-16)20-19(21)9-6-14-23-18-12-10-17(22-2)11-13-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1349 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.83701	SlogP: 3.8271	Reactive groups: 0

Topological Properties
Globularity: 0.0263255	Sterimol/B1: 2.27148	Sterimol/B2: 2.73325	Sterimol/B3: 5.02338
Sterimol/B4: 6.30824	Sterimol/L: 20.4788

Surface and Volume Properties
Accessible surface: 633.548	Positive charged surface: 421.817	Negative charged surface: 211.731	Volume: 323
Hydrophobic surface: 562.565	Hydrophilic surface: 70.983

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.