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ACROSORGANICS-ZINC00157437

MMsINC code: MMs00005660

Type: Neutral
Formula: C₉H₈O₃

SMILES:

OC(=O)c1ccccc1C(=O)C

InChI:

InChI=1/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8044 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.66655	SlogP: 1.5874	Reactive groups: 0

Topological Properties
Globularity: 0.0883252	Sterimol/B1: 2.26147	Sterimol/B2: 3.15869	Sterimol/B3: 3.98984
Sterimol/B4: 6.0117	Sterimol/L: 10.0297

Surface and Volume Properties
Accessible surface: 344.156	Positive charged surface: 186.109	Negative charged surface: 158.047	Volume: 153.375
Hydrophobic surface: 226.657	Hydrophilic surface: 117.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00005661
ACROSORGANICS-ZINC00157437