MMsINC Database Search


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MMsINC code: MMs02424658

Type: Ionized
Formula: C₁₇H₁₉O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CC1CC(CC=C1)(C)C

InChI:

InChI=1/C17H20O4/c1-17(2)9-5-6-12(10-17)11-21-16(20)14-8-4-3-7-13(14)15(18)19/h3-8,12H,9-11H2,1-2H3,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8951 kcal/mol

Physical Properties
Molecular Weight: 287.335 g/mol	logS: -4.3504	SlogP: 2.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0761555	Sterimol/B1: 2.01872	Sterimol/B2: 4.11997	Sterimol/B3: 4.63291
Sterimol/B4: 5.42144	Sterimol/L: 15.6633

Surface and Volume Properties
Accessible surface: 523.65	Positive charged surface: 306.299	Negative charged surface: 217.351	Volume: 282.625
Hydrophobic surface: 375.145	Hydrophilic surface: 148.505

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:

MMs02424657
NCID-ZINC04990572