MMsINC Database Search


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MMsINC code: MMs02301467

Type: Ionized
Formula: C₁₇H₁₉O₄-

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C(=O)[O-])/C=1CCCCC=1

InChI:

InChI=1/C17H20O4/c1-20-15-9-8-12(11-16(15)21-2)10-14(17(18)19)13-6-4-3-5-7-13/h6,8-11H,3-5,7H2,1-2H3,(H,18,19)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6811 kcal/mol

Physical Properties
Molecular Weight: 287.335 g/mol	logS: -4.31633	SlogP: 2.3375	Reactive groups: 0

Topological Properties
Globularity: 0.182393	Sterimol/B1: 2.07727	Sterimol/B2: 3.33632	Sterimol/B3: 5.07934
Sterimol/B4: 8.33334	Sterimol/L: 12.5667

Surface and Volume Properties
Accessible surface: 534.785	Positive charged surface: 395.73	Negative charged surface: 139.055	Volume: 285.5
Hydrophobic surface: 430.114	Hydrophilic surface: 104.671

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

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:

MMs02301466
NCID-ZINC01665299