MMsINC Database Search


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MMsINC code: MMs03243296

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C(C(C(OC)C)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C19H24O2/c1-4-21-19(17-13-9-6-10-14-17)18(15(2)20-3)16-11-7-5-8-12-16/h5-15,18-19H,4H2,1-3H3/t15-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9564 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.00207	SlogP: 4.6784	Reactive groups: 0

Topological Properties
Globularity: 0.206547	Sterimol/B1: 3.56666	Sterimol/B2: 4.02001	Sterimol/B3: 4.69775
Sterimol/B4: 7.38842	Sterimol/L: 13.3452

Surface and Volume Properties
Accessible surface: 530.112	Positive charged surface: 373.964	Negative charged surface: 156.148	Volume: 308.25
Hydrophobic surface: 481.14	Hydrophilic surface: 48.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.