MMsINC Database Search


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MMsINC code: MMs02009479

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(C(OC)=O)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H18O3/c1-12-4-6-14(7-5-12)15-8-10-16(11-9-15)20-13(2)17(18)19-3/h4-11,13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8029 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.07094	SlogP: 3.60232	Reactive groups: 0

Topological Properties
Globularity: 0.0290551	Sterimol/B1: 3.13952	Sterimol/B2: 3.346	Sterimol/B3: 4.04192
Sterimol/B4: 4.8096	Sterimol/L: 18.3175

Surface and Volume Properties
Accessible surface: 542.526	Positive charged surface: 324.667	Negative charged surface: 207.884	Volume: 274.625
Hydrophobic surface: 477.608	Hydrophilic surface: 64.918

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.