MMsINC Database Search


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MMsINC code: MMs00060344

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C(=O)Nc1cc(ccc1C)C)C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-12-9-10-13(2)16(11-12)18-17(19)14(3)20-15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5707 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.39329	SlogP: 3.70944	Reactive groups: 0

Topological Properties
Globularity: 0.0489819	Sterimol/B1: 1.99626	Sterimol/B2: 2.82658	Sterimol/B3: 3.91848
Sterimol/B4: 7.511	Sterimol/L: 16.232

Surface and Volume Properties
Accessible surface: 540.296	Positive charged surface: 318.002	Negative charged surface: 222.294	Volume: 279.375
Hydrophobic surface: 489.031	Hydrophilic surface: 51.265

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.