MMsINC Database Search


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MMsINC code: MMs02771145

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O(C(=O)\C=C\C1CC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H18O2/c1-21-18(20)13-12-17-14-19(17,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3/b13-12+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8969 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -4.89836	SlogP: 3.7218	Reactive groups: 0

Topological Properties
Globularity: 0.110353	Sterimol/B1: 3.59705	Sterimol/B2: 4.18029	Sterimol/B3: 4.41638
Sterimol/B4: 7.31834	Sterimol/L: 15.672

Surface and Volume Properties
Accessible surface: 543.102	Positive charged surface: 337.319	Negative charged surface: 205.783	Volume: 291.75
Hydrophobic surface: 482.297	Hydrophilic surface: 60.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.