MMsINC Database Search


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MMsINC code: MMs02440174

Type: Ionized
Formula: C₁₈H₂₁O₄-

SMILES:

O(C(=O)C1(CC(CC(=O)[O-])=C(CC1)c1ccc(cc1)C)C)C

InChI:

InChI=1/C18H22O4/c1-12-4-6-13(7-5-12)15-8-9-18(2,17(21)22-3)11-14(15)10-16(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1159 kcal/mol

Physical Properties
Molecular Weight: 301.362 g/mol	logS: -3.28989	SlogP: 2.25182	Reactive groups: 0

Topological Properties
Globularity: 0.0960876	Sterimol/B1: 2.86205	Sterimol/B2: 3.03459	Sterimol/B3: 4.16552
Sterimol/B4: 6.8563	Sterimol/L: 16.1447

Surface and Volume Properties
Accessible surface: 544.079	Positive charged surface: 356.45	Negative charged surface: 187.629	Volume: 303.625
Hydrophobic surface: 429.84	Hydrophilic surface: 114.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02440173
NCID-ZINC05103831