MMsINC Database Search


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MMsINC code: MMs02340758

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

O=C1C(=CC2(C(CCCC2)=C1C)C)C(=O)[O-]

InChI:

InChI=1/C13H16O3/c1-8-10-5-3-4-6-13(10,2)7-9(11(8)14)12(15)16/h7H,3-6H2,1-2H3,(H,15,16)/p-1/t13-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7229 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -3.84981	SlogP: 1.1422	Reactive groups: 1

Topological Properties
Globularity: 0.25454	Sterimol/B1: 1.969	Sterimol/B2: 3.63113	Sterimol/B3: 3.893
Sterimol/B4: 6.95589	Sterimol/L: 11.134

Surface and Volume Properties
Accessible surface: 410.612	Positive charged surface: 251.903	Negative charged surface: 158.709	Volume: 215.625
Hydrophobic surface: 270.147	Hydrophilic surface: 140.465

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:

MMs02340757
NCID-ZINC01714647