MMsINC Database Search


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MMsINC code: MMs02200433

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O(C(=O)C1CCC(CC1)CCCC)c1cc(O)c(cc1)C=O

InChI:

InChI=1/C18H24O4/c1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-19)17(20)11-16/h9-14,20H,2-8H2,1H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4258 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -5.2906	SlogP: 4.1067	Reactive groups: 1

Topological Properties
Globularity: 0.0920703	Sterimol/B1: 2.37103	Sterimol/B2: 3.70432	Sterimol/B3: 3.88259
Sterimol/B4: 7.97431	Sterimol/L: 16.2625

Surface and Volume Properties
Accessible surface: 568.456	Positive charged surface: 402.986	Negative charged surface: 165.47	Volume: 306.625
Hydrophobic surface: 419.336	Hydrophilic surface: 149.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.