MMsINC Database Search


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MMsINC code: MMs00492438

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

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

InChI:

InChI=1/C18H20O5/c1-12-9-17(19)23-16-10-14(7-8-15(12)16)21-11-18(20)22-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5473 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.03109	SlogP: 3.2636	Reactive groups: 1

Topological Properties
Globularity: 0.0255082	Sterimol/B1: 2.13217	Sterimol/B2: 3.07199	Sterimol/B3: 3.67733
Sterimol/B4: 6.39438	Sterimol/L: 18.9075

Surface and Volume Properties
Accessible surface: 580.61	Positive charged surface: 373.117	Negative charged surface: 207.492	Volume: 301.75
Hydrophobic surface: 469.171	Hydrophilic surface: 111.439

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