MMsINC Database Search


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MMsINC code: MMs01549971

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC(CNCC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-15(13-7-3-1-4-8-13)11-17-12-16(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)=80.9883 kcal/mol

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

Topological Properties
Globularity: 0.0718753	Sterimol/B1: 2.097	Sterimol/B2: 3.69113	Sterimol/B3: 3.76784
Sterimol/B4: 5.1056	Sterimol/L: 16.686

Surface and Volume Properties
Accessible surface: 525.28	Positive charged surface: 313.869	Negative charged surface: 211.411	Volume: 267
Hydrophobic surface: 435.541	Hydrophilic surface: 89.739

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.