MMsINC Database Search


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MMsINC code: MMs02431624

Type: Neutral
Formula: C₁₁H₁₆O₅

SMILES:

OC1C2CC(C1)C(C(OC)=O)C2C(OC)=O

InChI:

InChI=1/C11H16O5/c1-15-10(13)8-5-3-6(7(12)4-5)9(8)11(14)16-2/h5-9,12H,3-4H2,1-2H3/t5-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.945 kcal/mol

Physical Properties
Molecular Weight: 228.244 g/mol	logS: -0.57118	SlogP: -0.0345	Reactive groups: 0

Topological Properties
Globularity: 0.16775	Sterimol/B1: 3.4845	Sterimol/B2: 3.64267	Sterimol/B3: 4.59501
Sterimol/B4: 5.47547	Sterimol/L: 11.1947

Surface and Volume Properties
Accessible surface: 428.213	Positive charged surface: 340.141	Negative charged surface: 88.0725	Volume: 210.625
Hydrophobic surface: 324.147	Hydrophilic surface: 104.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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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Ions/Tautomers related molecules: no related molecules available.