MMsINC Database Search


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MMsINC code: MMs02405955

Type: Neutral
Formula: C₁₄H₈O₅

SMILES:

Oc1c2c(ccc1O)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C14H8O5/c15-8-3-1-2-6-10(8)14(19)11-7(12(6)17)4-5-9(16)13(11)18/h1-5,15-16,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8404 kcal/mol

Physical Properties
Molecular Weight: 256.213 g/mol	logS: -2.79915	SlogP: 1.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0127605	Sterimol/B1: 2.10369	Sterimol/B2: 2.48576	Sterimol/B3: 3.832
Sterimol/B4: 5.1711	Sterimol/L: 12.7977

Surface and Volume Properties
Accessible surface: 425.313	Positive charged surface: 243.12	Negative charged surface: 182.194	Volume: 216.375
Hydrophobic surface: 231.157	Hydrophilic surface: 194.156

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.