MMsINC Database Search


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MMsINC code: MMs00705289

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O1c2c(ccc(OC3CCCCC3=O)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C19H22O4/c1-2-3-6-13-11-19(21)23-18-12-14(9-10-15(13)18)22-17-8-5-4-7-16(17)20/h9-12,17H,2-8H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7024 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -5.66486	SlogP: 4.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0643879	Sterimol/B1: 2.39527	Sterimol/B2: 2.80339	Sterimol/B3: 4.85444
Sterimol/B4: 9.34726	Sterimol/L: 15.137

Surface and Volume Properties
Accessible surface: 573.974	Positive charged surface: 375.567	Negative charged surface: 198.407	Volume: 308.125
Hydrophobic surface: 449.757	Hydrophilic surface: 124.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.