MMsINC Database Search


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MMsINC code: MMs03262991

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

Oc1cc(O)c(cc1C(=O)CCCCC)CCCCCC

InChI:

InChI=1/C18H28O3/c1-3-5-7-9-10-14-12-15(18(21)13-17(14)20)16(19)11-8-6-4-2/h12-13,20-21H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2895 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -5.45725	SlogP: 4.98357	Reactive groups: 0

Topological Properties
Globularity: 0.0357489	Sterimol/B1: 2.18649	Sterimol/B2: 2.62032	Sterimol/B3: 4.31764
Sterimol/B4: 9.10869	Sterimol/L: 18.2225

Surface and Volume Properties
Accessible surface: 621.421	Positive charged surface: 462.382	Negative charged surface: 159.039	Volume: 318.625
Hydrophobic surface: 469.737	Hydrophilic surface: 151.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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.