MMsINC Database Search


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MMsINC code: MMs02302117

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC(C(NCCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-11-17-15(13-7-3-1-4-8-13)16(19)14-9-5-2-6-10-14/h1-10,15-19H,11-12H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2123 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.4882	SlogP: 2.2342	Reactive groups: 0

Topological Properties
Globularity: 0.165717	Sterimol/B1: 3.28066	Sterimol/B2: 3.3127	Sterimol/B3: 3.86316
Sterimol/B4: 7.05659	Sterimol/L: 14.2195

Surface and Volume Properties
Accessible surface: 499.709	Positive charged surface: 324.504	Negative charged surface: 175.205	Volume: 266.875
Hydrophobic surface: 420.039	Hydrophilic surface: 79.67

Pharmacophoric Properties
Hydrogen bond donors: 3	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.