MMsINC Database Search


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MMsINC code: MMs01079729

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(=O)C(C)=C)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H17NO2/c1-13(2)18(20)21-12-11-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10H,1,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7941 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.33682	SlogP: 4.1802	Reactive groups: 0

Topological Properties
Globularity: 0.0629468	Sterimol/B1: 2.03555	Sterimol/B2: 4.92862	Sterimol/B3: 5.96132
Sterimol/B4: 5.97147	Sterimol/L: 15.0058

Surface and Volume Properties
Accessible surface: 547.258	Positive charged surface: 301.037	Negative charged surface: 235.134	Volume: 283.5
Hydrophobic surface: 472.256	Hydrophilic surface: 75.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.