MMsINC Database Search


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MMsINC code: MMs02617081

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C16H17NO2/c18-15(19)16(8-3-9-17-16)11-12-6-7-13-4-1-2-5-14(13)10-12/h1-2,4-7,10,17H,3,8-9,11H2,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5802 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.61295	SlogP: 2.58907	Reactive groups: 0

Topological Properties
Globularity: 0.101595	Sterimol/B1: 3.14613	Sterimol/B2: 3.77048	Sterimol/B3: 3.91023
Sterimol/B4: 4.72835	Sterimol/L: 13.9701

Surface and Volume Properties
Accessible surface: 473.039	Positive charged surface: 291.607	Negative charged surface: 171.137	Volume: 253.75
Hydrophobic surface: 398.256	Hydrophilic surface: 74.783

Pharmacophoric Properties
Hydrogen bond donors: 3	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.