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ACROSORGANICS-ZINC00001504

MMsINC code: MMs00002613

Type: Neutral
Formula: C₇H₆O₅

SMILES:

Oc1c(O)cc(cc1O)C(O)=O

InChI:

InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4357 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.12 g/mol	logS: -0.26843	SlogP: 0.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0186054	Sterimol/B1: 2.097	Sterimol/B2: 2.42986	Sterimol/B3: 2.70216
Sterimol/B4: 5.55757	Sterimol/L: 10.4143

Surface and Volume Properties
Accessible surface: 332.524	Positive charged surface: 196.735	Negative charged surface: 135.789	Volume: 136
Hydrophobic surface: 90.0487	Hydrophilic surface: 242.4753

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00002614
ACROSORGANICS-ZINC00001504