MMsINC Database Search


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MMsINC code: MMs02356428

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)C(O)C(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C17H18O3/c1-2-20-17(19)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,18H,2H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9361 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.59521	SlogP: 2.7425	Reactive groups: 0

Topological Properties
Globularity: 0.172511	Sterimol/B1: 3.49695	Sterimol/B2: 4.25343	Sterimol/B3: 4.58535
Sterimol/B4: 5.56015	Sterimol/L: 14.2907

Surface and Volume Properties
Accessible surface: 496.391	Positive charged surface: 307.887	Negative charged surface: 188.503	Volume: 272.75
Hydrophobic surface: 403.019	Hydrophilic surface: 93.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.