MMsINC Database Search


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MMsINC code: MMs02231141

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1CCCC1COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H20O3/c1-11(2)12-5-7-13(8-6-12)15(16)18-10-14-4-3-9-17-14/h5-8,11,14H,3-4,9-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9442 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.96599	SlogP: 3.1458	Reactive groups: 0

Topological Properties
Globularity: 0.0445995	Sterimol/B1: 2.20308	Sterimol/B2: 3.36249	Sterimol/B3: 4.88941
Sterimol/B4: 5.05551	Sterimol/L: 16.403

Surface and Volume Properties
Accessible surface: 519.682	Positive charged surface: 366.54	Negative charged surface: 153.142	Volume: 258.5
Hydrophobic surface: 432.34	Hydrophilic surface: 87.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.