MMsINC Database Search


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MMsINC code: MMs02596405

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(CC)C(OCC)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H22O3/c1-4-18(19(20)21-5-2)22-17-12-10-16(11-13-17)15-8-6-14(3)7-9-15/h6-13,18H,4-5H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1542 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.59992	SlogP: 4.38252	Reactive groups: 0

Topological Properties
Globularity: 0.0596162	Sterimol/B1: 2.54681	Sterimol/B2: 3.68731	Sterimol/B3: 4.9326
Sterimol/B4: 6.22108	Sterimol/L: 19.3687

Surface and Volume Properties
Accessible surface: 581.215	Positive charged surface: 353.383	Negative charged surface: 218.325	Volume: 305
Hydrophobic surface: 496.8	Hydrophilic surface: 84.415

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.