MMsINC Database Search


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MMsINC code: MMs02355788

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(CC)C(=O)/C(=C(\CCc1ccccc1)/CC(C)C)/C#N

InChI:

InChI=1/C18H23NO2/c1-4-21-18(20)17(13-19)16(12-14(2)3)11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9947 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -5.43295	SlogP: 4.04855	Reactive groups: 0

Topological Properties
Globularity: 0.0547178	Sterimol/B1: 2.54959	Sterimol/B2: 3.25534	Sterimol/B3: 3.51171
Sterimol/B4: 8.4232	Sterimol/L: 16.8315

Surface and Volume Properties
Accessible surface: 569.675	Positive charged surface: 362.948	Negative charged surface: 206.727	Volume: 305.625
Hydrophobic surface: 436.947	Hydrophilic surface: 132.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.