MMsINC Database Search


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MMsINC code: MMs03446601

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

Oc1ccc(cc1)C(C(CC)C1=CC(=O)C(=O)C=C1)CC

InChI:

InChI=1/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,15-16,19H,3-4H2,1-2H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8055 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.46043	SlogP: 3.5464	Reactive groups: 1

Topological Properties
Globularity: 0.175715	Sterimol/B1: 2.38103	Sterimol/B2: 3.76071	Sterimol/B3: 3.86601
Sterimol/B4: 8.41899	Sterimol/L: 15.2294

Surface and Volume Properties
Accessible surface: 522.653	Positive charged surface: 303.527	Negative charged surface: 219.126	Volume: 289.375
Hydrophobic surface: 332.104	Hydrophilic surface: 190.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.