MMsINC Database Search


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MMsINC code: MMs02845074

Type: Ionized
Formula: C₁₆H₁₉O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C1CCC(CC1)(C)C

InChI:

InChI=1/C16H20O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.166 kcal/mol

Physical Properties
Molecular Weight: 275.324 g/mol	logS: -4.49804	SlogP: 2.1757	Reactive groups: 0

Topological Properties
Globularity: 0.0761212	Sterimol/B1: 2.03713	Sterimol/B2: 4.53568	Sterimol/B3: 4.71779
Sterimol/B4: 5.55568	Sterimol/L: 15.1058

Surface and Volume Properties
Accessible surface: 506.164	Positive charged surface: 302.678	Negative charged surface: 203.486	Volume: 271
Hydrophobic surface: 376.453	Hydrophilic surface: 129.711

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

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Parent related molecule:

MMs02845073
PUBCHEM-ZINC02003915