MMsINC Database Search


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MMsINC code: MMs01592193

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(CC(=O)NCC)c1ccc(cc1OC)\C=C\C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H29NO4/c1-6-25-23(27)16-29-21-14-8-17(15-22(21)28-5)7-13-20(26)18-9-11-19(12-10-18)24(2,3)4/h7-15H,6,16H2,1-5H3,(H,25,27)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.048 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -6.58363	SlogP: 4.4037	Reactive groups: 1

Topological Properties
Globularity: 0.0134277	Sterimol/B1: 1.969	Sterimol/B2: 3.62427	Sterimol/B3: 3.62467
Sterimol/B4: 11.0013	Sterimol/L: 21.4458

Surface and Volume Properties
Accessible surface: 744.44	Positive charged surface: 491.712	Negative charged surface: 252.727	Volume: 405.875
Hydrophobic surface: 571.446	Hydrophilic surface: 172.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.