MMsINC Database Search


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MMsINC code: MMs01737642

Type: Ionized
Formula: C₁₅H₁₅O₆-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C15H16O6/c1-8(16)5-12-9(2)11-4-3-10(20-7-14(17)18)6-13(11)21-15(12)19/h3-4,6,8,16H,5,7H2,1-2H3,(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1359 kcal/mol

Physical Properties
Molecular Weight: 291.279 g/mol	logS: -3.42425	SlogP: 0.2787	Reactive groups: 0

Topological Properties
Globularity: 0.0299046	Sterimol/B1: 2.03392	Sterimol/B2: 2.82029	Sterimol/B3: 3.48389
Sterimol/B4: 6.55234	Sterimol/L: 16.8335

Surface and Volume Properties
Accessible surface: 512.51	Positive charged surface: 283.947	Negative charged surface: 228.563	Volume: 260.875
Hydrophobic surface: 309.869	Hydrophilic surface: 202.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01737641
IBS-ZINC00488947