MMsINC Database Search


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MMsINC code: MMs00746114

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(CCCOc1ccc(cc1OC)C=O)c1cccc(C)c1C

InChI:

InChI=1/C19H22O4/c1-14-6-4-7-17(15(14)2)22-10-5-11-23-18-9-8-16(13-20)12-19(18)21-3/h4,6-9,12-13H,5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9163 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.17263	SlogP: 3.97244	Reactive groups: 1

Topological Properties
Globularity: 0.00827344	Sterimol/B1: 2.3858	Sterimol/B2: 2.51271	Sterimol/B3: 4.83693
Sterimol/B4: 5.42038	Sterimol/L: 19.3696

Surface and Volume Properties
Accessible surface: 623.794	Positive charged surface: 429.329	Negative charged surface: 194.464	Volume: 317
Hydrophobic surface: 544.741	Hydrophilic surface: 79.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.