MMsINC Database Search


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MMsINC code: MMs00266388

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(CCC)c1ccc(cc1)CC(CC(O)=O)C(O)=O

InChI:

InChI=1/C14H18O5/c1-2-7-19-12-5-3-10(4-6-12)8-11(14(17)18)9-13(15)16/h3-6,11H,2,7-9H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7033 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -1.62935	SlogP: 2.19337	Reactive groups: 0

Topological Properties
Globularity: 0.0623704	Sterimol/B1: 3.16099	Sterimol/B2: 3.54215	Sterimol/B3: 4.35186
Sterimol/B4: 4.94299	Sterimol/L: 16.3486

Surface and Volume Properties
Accessible surface: 515.506	Positive charged surface: 325.654	Negative charged surface: 189.852	Volume: 252.875
Hydrophobic surface: 311.207	Hydrophilic surface: 204.299

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00266389
ASINEX-ZINC02252032