MMsINC Database Search


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MMsINC code: MMs03520941

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

Oc1c2c(c3CCC4(C(CCC4=O)c3cc2)C)ccc1O

InChI:

InChI=1/C18H18O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2-4,6,14,19,21H,5,7-9H2,1H3/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.583 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.66967	SlogP: 3.64997	Reactive groups: 0

Topological Properties
Globularity: 0.0701485	Sterimol/B1: 2.02302	Sterimol/B2: 3.5436	Sterimol/B3: 4.77449
Sterimol/B4: 5.20641	Sterimol/L: 14.089

Surface and Volume Properties
Accessible surface: 471.794	Positive charged surface: 290.319	Negative charged surface: 172.831	Volume: 269.25
Hydrophobic surface: 328.262	Hydrophilic surface: 143.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.