MMsINC Database Search


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MMsINC code: MMs02864240

Type: Ionized
Formula: C₁₈H₁₉O₄-

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)CCCC(C(=O)[O-])C)cc1

InChI:

InChI=1/C18H20O4/c1-12(18(20)21)4-3-5-17(19)15-7-6-14-11-16(22-2)9-8-13(14)10-15/h6-12H,3-5H2,1-2H3,(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7537 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -4.24349	SlogP: 2.5874	Reactive groups: 0

Topological Properties
Globularity: 0.015383	Sterimol/B1: 2.43214	Sterimol/B2: 3.05794	Sterimol/B3: 3.7816
Sterimol/B4: 5.21329	Sterimol/L: 20.1798

Surface and Volume Properties
Accessible surface: 567.614	Positive charged surface: 343.787	Negative charged surface: 212.679	Volume: 297.5
Hydrophobic surface: 424.071	Hydrophilic surface: 143.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02864239
PUBCHEM-ZINC02044013