MMsINC Database Search


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MMsINC code: MMs03493602

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O1c2c(C3=C(C(=O)CC3O)C1=O)c(OC)cc1OC3OC=CC3c12

InChI:

InChI=1/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.194 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -3.43194	SlogP: 1.0475	Reactive groups: 1

Topological Properties
Globularity: 0.0666989	Sterimol/B1: 1.969	Sterimol/B2: 3.27968	Sterimol/B3: 3.66337
Sterimol/B4: 9.25041	Sterimol/L: 12.8084

Surface and Volume Properties
Accessible surface: 495.476	Positive charged surface: 315.765	Negative charged surface: 179.712	Volume: 272.25
Hydrophobic surface: 305.578	Hydrophilic surface: 189.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.