MMsINC Database Search


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MMsINC code: MMs02225056

Type: Neutral
Formula: C₂₄H₃₁NO₆

SMILES:

O(C)c1cc(CCN(C(OCC)=O)C)c(cc1OC)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H31NO6/c1-7-31-24(26)25(2)13-12-19-16-23(30-6)22(29-5)15-18(19)10-8-17-9-11-20(27-3)21(14-17)28-4/h8-11,14-16H,7,12-13H2,1-6H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.26 kcal/mol

Physical Properties
Molecular Weight: 429.513 g/mol	logS: -4.96622	SlogP: 4.52217	Reactive groups: 0

Topological Properties
Globularity: 0.0272946	Sterimol/B1: 2.09688	Sterimol/B2: 2.74219	Sterimol/B3: 3.05248
Sterimol/B4: 13.7674	Sterimol/L: 18.3402

Surface and Volume Properties
Accessible surface: 749.574	Positive charged surface: 613.821	Negative charged surface: 135.753	Volume: 428.125
Hydrophobic surface: 675.638	Hydrophilic surface: 73.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.