MMsINC Database Search


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MMsINC code: MMs03537480

Type: Ionized
Formula: C₁₆H₁₉O₃-

SMILES:

Oc1cc2c(cc1C1CCCCC1)CCC2C(=O)[O-]

InChI:

InChI=1/C16H20O3/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12,17H,1-7H2,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.468 kcal/mol

Physical Properties
Molecular Weight: 259.325 g/mol	logS: -4.52243	SlogP: 2.21957	Reactive groups: 0

Topological Properties
Globularity: 0.101193	Sterimol/B1: 3.30092	Sterimol/B2: 3.43037	Sterimol/B3: 3.68987
Sterimol/B4: 5.40721	Sterimol/L: 13.8506

Surface and Volume Properties
Accessible surface: 476.977	Positive charged surface: 318.564	Negative charged surface: 158.413	Volume: 256.25
Hydrophobic surface: 364.081	Hydrophilic surface: 112.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03537479
PUBCHEM-ZINC06091469