MMsINC Database Search


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MMsINC code: MMs02132208

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H20O3/c1-13(2)11-14-7-9-15(10-8-14)18(21)12-19-16-5-3-4-6-17(16)20(22)23-19/h3-10,13,19H,11-12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8584 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.88976	SlogP: 4.46507	Reactive groups: 0

Topological Properties
Globularity: 0.0363294	Sterimol/B1: 2.88939	Sterimol/B2: 2.90762	Sterimol/B3: 3.64689
Sterimol/B4: 6.20037	Sterimol/L: 17.6858

Surface and Volume Properties
Accessible surface: 576.148	Positive charged surface: 338.042	Negative charged surface: 238.105	Volume: 312.25
Hydrophobic surface: 440.998	Hydrophilic surface: 135.15

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.