MMsINC Database Search


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MMsINC code: MMs01534606

Type: Neutral
Formula: C₁₀H₁₄O₇

SMILES:

o1c(C)c(cc1C(O)C(O)C(O)CO)C(O)=O

InChI:

InChI=1/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/t6-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.018 kcal/mol

Physical Properties
Molecular Weight: 246.215 g/mol	logS: -0.58264	SlogP: -0.87078	Reactive groups: 0

Topological Properties
Globularity: 0.0776329	Sterimol/B1: 2.44538	Sterimol/B2: 2.61332	Sterimol/B3: 4.12962
Sterimol/B4: 6.26038	Sterimol/L: 14.081

Surface and Volume Properties
Accessible surface: 448.83	Positive charged surface: 280.346	Negative charged surface: 168.484	Volume: 211.375
Hydrophobic surface: 196.129	Hydrophilic surface: 252.701

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs01534607
ENAMINE-ZINC04206970