MMsINC Database Search


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MMsINC code: MMs00018853

Type: Ionized
Formula: C₁₄H₁₁O₃-

SMILES:

OC(C(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0633 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -3.18009	SlogP: 0.9839	Reactive groups: 0

Topological Properties
Globularity: 0.169695	Sterimol/B1: 3.13594	Sterimol/B2: 3.58226	Sterimol/B3: 4.13923
Sterimol/B4: 6.65527	Sterimol/L: 12.4591

Surface and Volume Properties
Accessible surface: 425.585	Positive charged surface: 203.012	Negative charged surface: 222.573	Volume: 219.25
Hydrophobic surface: 335.324	Hydrophilic surface: 90.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00018852
ACROSORGANICS-ZINC06645452