MMsINC Database Search


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MMsINC code: MMs02249010

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(C(C(O)(CC)C)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H22O2/c1-4-18(2,19)17(20-3)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17,19H,4H2,1-3H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.792 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.58111	SlogP: 4.2976	Reactive groups: 0

Topological Properties
Globularity: 0.118519	Sterimol/B1: 2.27089	Sterimol/B2: 3.45065	Sterimol/B3: 4.21222
Sterimol/B4: 6.93011	Sterimol/L: 16.4911

Surface and Volume Properties
Accessible surface: 523.691	Positive charged surface: 332.125	Negative charged surface: 181.21	Volume: 289.625
Hydrophobic surface: 457.675	Hydrophilic surface: 66.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.