MMsINC Database Search


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MMsINC code: MMs02351543

Type: Ionized
Formula: C₁₇H₁₉O₅-

SMILES:

O(C)c1ccc(cc1)C1(CC(C)=C(CC1C(O)=O)C)C(=O)[O-]

InChI:

InChI=1/C17H20O5/c1-10-8-14(15(18)19)17(16(20)21,9-11(10)2)12-4-6-13(22-3)7-5-12/h4-7,14H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7939 kcal/mol

Physical Properties
Molecular Weight: 303.334 g/mol	logS: -2.30732	SlogP: 1.5139	Reactive groups: 0

Topological Properties
Globularity: 0.134261	Sterimol/B1: 2.7134	Sterimol/B2: 4.72513	Sterimol/B3: 5.22424
Sterimol/B4: 5.81374	Sterimol/L: 15.2315

Surface and Volume Properties
Accessible surface: 518.932	Positive charged surface: 334.826	Negative charged surface: 184.105	Volume: 290.125
Hydrophobic surface: 379.406	Hydrophilic surface: 139.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02351542
NCID-ZINC01728095