MMsINC Database Search


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MMsINC code: MMs02321687

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

O(Cc1ccccc1)C(C(=O)[O-])C

InChI:

InChI=1/C10H12O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5869 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -2.08458	SlogP: 0.608	Reactive groups: 0

Topological Properties
Globularity: 0.0485803	Sterimol/B1: 2.69929	Sterimol/B2: 2.7471	Sterimol/B3: 3.30702
Sterimol/B4: 5.27074	Sterimol/L: 12.2049

Surface and Volume Properties
Accessible surface: 389.137	Positive charged surface: 212.286	Negative charged surface: 176.851	Volume: 178.625
Hydrophobic surface: 284.726	Hydrophilic surface: 104.411

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

search links for this molecule:

Parent related molecule:

MMs02321686
NCID-ZINC01689116