MMsINC Database Search


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MMsINC code: MMs03207448

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C2C(C(=C)C1=O)C(OC(=O)C)\C=C(\CCC(O)C(C2)=C)/C

InChI:

InChI=1/C17H22O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h7,13-16,19H,2-3,5-6,8H2,1,4H3/b9-7-/t13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.362 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -2.07933	SlogP: 2.0632	Reactive groups: 0

Topological Properties
Globularity: 0.20119	Sterimol/B1: 2.40038	Sterimol/B2: 2.4903	Sterimol/B3: 4.64305
Sterimol/B4: 8.37523	Sterimol/L: 12.7055

Surface and Volume Properties
Accessible surface: 503.141	Positive charged surface: 307.255	Negative charged surface: 195.886	Volume: 290.5
Hydrophobic surface: 312.284	Hydrophilic surface: 190.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.