MMsINC Database Search


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MMsINC code: MMs01753637

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

o1cccc1\C=C\1/CCC\C(=C\c2ccc(OC)cc2)\C/1=O

InChI:

InChI=1/C19H18O3/c1-21-17-9-7-14(8-10-17)12-15-4-2-5-16(19(15)20)13-18-6-3-11-22-18/h3,6-13H,2,4-5H2,1H3/b15-12-,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1706 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -4.71836	SlogP: 4.5082	Reactive groups: 1

Topological Properties
Globularity: 0.10064	Sterimol/B1: 3.73751	Sterimol/B2: 3.80478	Sterimol/B3: 4.62336
Sterimol/B4: 6.48177	Sterimol/L: 14.2661

Surface and Volume Properties
Accessible surface: 532.704	Positive charged surface: 362.431	Negative charged surface: 170.273	Volume: 292.25
Hydrophobic surface: 511.922	Hydrophilic surface: 20.782

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.