MMsINC Database Search


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MMsINC code: MMs02394233

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O(C(=O)Cc1ccccc1)C\C=C(\CCC=C(C)C)/C

InChI:

InChI=1/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9002 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -4.83897	SlogP: 4.46497	Reactive groups: 1

Topological Properties
Globularity: 0.0589301	Sterimol/B1: 2.34207	Sterimol/B2: 4.09476	Sterimol/B3: 4.44495
Sterimol/B4: 6.94211	Sterimol/L: 15.7768

Surface and Volume Properties
Accessible surface: 591.265	Positive charged surface: 383.253	Negative charged surface: 208.011	Volume: 302.375
Hydrophobic surface: 528.307	Hydrophilic surface: 62.958

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.