MMsINC Database Search


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MMsINC code: MMs02220906

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(O)c1ccc(OC)cc1)C1C2CC(C1)C=C2

InChI:

InChI=1/C15H18O3/c1-17-13-6-4-11(5-7-13)15(16)18-14-9-10-2-3-12(14)8-10/h2-7,10,12,14-16H,8-9H2,1H3/t10-,12+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5947 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -1.94965	SlogP: 2.7628	Reactive groups: 0

Topological Properties
Globularity: 0.0654101	Sterimol/B1: 2.64351	Sterimol/B2: 3.21643	Sterimol/B3: 3.80262
Sterimol/B4: 6.02989	Sterimol/L: 14.754

Surface and Volume Properties
Accessible surface: 487.031	Positive charged surface: 350.208	Negative charged surface: 136.823	Volume: 247.875
Hydrophobic surface: 411.816	Hydrophilic surface: 75.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.