MMsINC Database Search


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MMsINC code: MMs03275940

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

Oc1c2c(cc(C\C(=C\C)\CC)c1C(OC)=O)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C22H20O7/c1-4-10(5-2)6-11-7-13-18(20(26)16(11)22(28)29-3)21(27)17-14(19(13)25)8-12(23)9-15(17)24/h4,7-9,23-24,26H,5-6H2,1-3H3/b10-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.205 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -5.82851	SlogP: 3.26417	Reactive groups: 0

Topological Properties
Globularity: 0.0925175	Sterimol/B1: 2.24332	Sterimol/B2: 2.2476	Sterimol/B3: 6.52964
Sterimol/B4: 9.39051	Sterimol/L: 14.7489

Surface and Volume Properties
Accessible surface: 635.208	Positive charged surface: 419.228	Negative charged surface: 215.98	Volume: 357.75
Hydrophobic surface: 380.489	Hydrophilic surface: 254.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.