MMsINC Database Search


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MMsINC code: MMs01737634

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1c2c(cc3c(oc4CCCCc34)c2C)C(=CC1=O)CC

InChI:

InChI=1/C18H18O3/c1-3-11-8-16(19)21-17-10(2)18-14(9-13(11)17)12-6-4-5-7-15(12)20-18/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7306 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -6.31123	SlogP: 4.33236	Reactive groups: 0

Topological Properties
Globularity: 0.0438775	Sterimol/B1: 2.06791	Sterimol/B2: 2.56798	Sterimol/B3: 3.80856
Sterimol/B4: 8.41475	Sterimol/L: 14.2366

Surface and Volume Properties
Accessible surface: 512.508	Positive charged surface: 348.983	Negative charged surface: 156.743	Volume: 276
Hydrophobic surface: 422.054	Hydrophilic surface: 90.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.