MMsINC Database Search


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MMsINC code: MMs01748259

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

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

InChI:

InChI=1/C18H16O3/c1-20-16-8-4-13(5-9-16)11-14-6-7-15(18(14)19)12-17-3-2-10-21-17/h2-5,8-12H,6-7H2,1H3/b14-11+,15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7587 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.20314	SlogP: 4.1181	Reactive groups: 1

Topological Properties
Globularity: 0.0249135	Sterimol/B1: 3.05603	Sterimol/B2: 3.12307	Sterimol/B3: 4.1055
Sterimol/B4: 4.83763	Sterimol/L: 18.2113

Surface and Volume Properties
Accessible surface: 539.232	Positive charged surface: 327.704	Negative charged surface: 211.527	Volume: 275.75
Hydrophobic surface: 498.108	Hydrophilic surface: 41.124

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.