MMsINC Database Search


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MMsINC code: MMs00570881

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

O(Cc1ccccc1C(=O)[O-])c1cc(ccc1C(C)C)C

InChI:

InChI=1/C18H20O3/c1-12(2)15-9-8-13(3)10-17(15)21-11-14-6-4-5-7-16(14)18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3076 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -5.09784	SlogP: 3.32732	Reactive groups: 0

Topological Properties
Globularity: 0.0547239	Sterimol/B1: 2.09017	Sterimol/B2: 3.36394	Sterimol/B3: 3.85315
Sterimol/B4: 8.93065	Sterimol/L: 13.8571

Surface and Volume Properties
Accessible surface: 544.046	Positive charged surface: 306.446	Negative charged surface: 237.6	Volume: 293.375
Hydrophobic surface: 429.127	Hydrophilic surface: 114.919

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

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:

MMs00570880
CHEMBLOCK-ZINC04698416