MMsINC Database Search


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MMsINC code: MMs02323321

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

O(C)c1cc2c(cc(cc2)C2CCCC2(C(=O)[O-])C)cc1

InChI:

InChI=1/C18H20O3/c1-18(17(19)20)9-3-4-16(18)14-6-5-13-11-15(21-2)8-7-12(13)10-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,19,20)/p-1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1603 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -4.81832	SlogP: 2.8721	Reactive groups: 0

Topological Properties
Globularity: 0.0730532	Sterimol/B1: 2.25433	Sterimol/B2: 3.14984	Sterimol/B3: 5.16646
Sterimol/B4: 5.77744	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 506.275	Positive charged surface: 318.456	Negative charged surface: 179.32	Volume: 282.875
Hydrophobic surface: 416.407	Hydrophilic surface: 89.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02323320
NCID-ZINC01691181