MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02181623

Type: Ionized
Formula: C₁₀H₉O₂-

SMILES:

O=C([O-])C1(Cc2c1cccc2)C

InChI:

InChI=1/C10H10O2/c1-10(9(11)12)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H,11,12)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.175 kcal/mol

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -1.9364	SlogP: 0.25027	Reactive groups: 0

Topological Properties
Globularity: 0.206276	Sterimol/B1: 2.40073	Sterimol/B2: 3.50274	Sterimol/B3: 4.21642
Sterimol/B4: 4.90893	Sterimol/L: 9.9678

Surface and Volume Properties
Accessible surface: 345.586	Positive charged surface: 157.627	Negative charged surface: 155.022	Volume: 158.25
Hydrophobic surface: 253.46	Hydrophilic surface: 92.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02181622
MDPI-ZINC03848171