MMsINC Database Search


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MMsINC code: MMs03069989

Type: Ionized
Formula: C₁₉H₂₁O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1CC(=O)[O-])C(CC)C

InChI:

InChI=1/C19H22O3/c1-3-14(2)16-9-10-18(17(11-16)12-19(20)21)22-13-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1882 kcal/mol

Physical Properties
Molecular Weight: 297.374 g/mol	logS: -5.51406	SlogP: 3.33787	Reactive groups: 0

Topological Properties
Globularity: 0.0615566	Sterimol/B1: 2.53734	Sterimol/B2: 4.25262	Sterimol/B3: 5.19122
Sterimol/B4: 5.53409	Sterimol/L: 17.1535

Surface and Volume Properties
Accessible surface: 560.773	Positive charged surface: 338.222	Negative charged surface: 222.55	Volume: 308.125
Hydrophobic surface: 443.38	Hydrophilic surface: 117.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03069988
PUBCHEM-ZINC03750758