MMsINC Database Search


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MMsINC code: MMs02268192

Type: Ionized
Formula: C₁₄H₁₉O₅-

SMILES:

O(C(=O)C1=CC(CC1)C(CC(=O)CC(=O)[O-])C)CC

InChI:

InChI=1/C14H20O5/c1-3-19-14(18)11-5-4-10(7-11)9(2)6-12(15)8-13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6097 kcal/mol

Physical Properties
Molecular Weight: 267.301 g/mol	logS: -2.52571	SlogP: 0.6212	Reactive groups: 1

Topological Properties
Globularity: 0.0644475	Sterimol/B1: 2.43714	Sterimol/B2: 2.92082	Sterimol/B3: 4.66906
Sterimol/B4: 4.80531	Sterimol/L: 17.617

Surface and Volume Properties
Accessible surface: 519.169	Positive charged surface: 332.131	Negative charged surface: 187.038	Volume: 259.25
Hydrophobic surface: 311.121	Hydrophilic surface: 208.048

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02268191
NCID-ZINC01619846