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ACROSORGANICS-ZINC00391805

MMsINC code: MMs00007301

Type: Neutral
Formula: C₁₁H₈O₂

SMILES:

OC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.976 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.183 g/mol	logS: -3.23216	SlogP: 2.538	Reactive groups: 0

Topological Properties
Globularity: 1.35449e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 3.91365
Sterimol/B4: 4.39117	Sterimol/L: 12.0953

Surface and Volume Properties
Accessible surface: 359.944	Positive charged surface: 179.35	Negative charged surface: 169.523	Volume: 166.125
Hydrophobic surface: 265.495	Hydrophilic surface: 94.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00007302
ACROSORGANICS-ZINC00391805