MMsINC Database Search


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MMsINC code: MMs02671147

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

Oc1cc(ccc1)CC(C(Cc1cc(O)ccc1)CO)CO

InChI:

InChI=1/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3326 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -2.27296	SlogP: 2.09994	Reactive groups: 0

Topological Properties
Globularity: 0.111808	Sterimol/B1: 2.38053	Sterimol/B2: 3.9133	Sterimol/B3: 4.60318
Sterimol/B4: 5.90625	Sterimol/L: 16.2355

Surface and Volume Properties
Accessible surface: 547.558	Positive charged surface: 364.528	Negative charged surface: 183.03	Volume: 298.5
Hydrophobic surface: 365.846	Hydrophilic surface: 181.712

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.