MMsINC Database Search


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MMsINC code: MMs02875490

Type: Ionized
Formula: C₁₉H₁₉O₃-

SMILES:

O=C(Cc1cc(ccc1)-c1ccccc1CCCC)C(=O)[O-]

InChI:

InChI=1/C19H20O3/c1-2-3-8-15-9-4-5-11-17(15)16-10-6-7-14(12-16)13-18(20)19(21)22/h4-7,9-12H,2-3,8,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.197 kcal/mol

Physical Properties
Molecular Weight: 295.358 g/mol	logS: -6.45351	SlogP: 2.55764	Reactive groups: 0

Topological Properties
Globularity: 0.232648	Sterimol/B1: 2.41302	Sterimol/B2: 4.12922	Sterimol/B3: 5.20314
Sterimol/B4: 9.79512	Sterimol/L: 13.9217

Surface and Volume Properties
Accessible surface: 560.264	Positive charged surface: 323.112	Negative charged surface: 236.586	Volume: 303.375
Hydrophobic surface: 410.619	Hydrophilic surface: 149.645

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:

MMs02875489
PUBCHEM-ZINC02136531