MMsINC Database Search


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MMsINC code: MMs02512754

Type: Neutral
Formula: C₂₃H₂₈O₅

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)\C=C\c1ccc(O)c(O)c1O)C(C)(C)C

InChI:

InChI=1/C23H28O5/c1-22(2,3)15-11-14(12-16(20(15)27)23(4,5)6)17(24)9-7-13-8-10-18(25)21(28)19(13)26/h7-12,25-28H,1-6H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.386 kcal/mol

Physical Properties
Molecular Weight: 384.472 g/mol	logS: -5.92797	SlogP: 5.0001	Reactive groups: 1

Topological Properties
Globularity: 0.0422798	Sterimol/B1: 2.0441	Sterimol/B2: 3.60167	Sterimol/B3: 3.72958
Sterimol/B4: 9.00087	Sterimol/L: 17.2658

Surface and Volume Properties
Accessible surface: 662.277	Positive charged surface: 407.282	Negative charged surface: 254.994	Volume: 378.75
Hydrophobic surface: 379.304	Hydrophilic surface: 282.973

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.