MMsINC Database Search


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MMsINC code: MMs01560657

Type: Neutral
Formula: C₂₄H₂₉NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C24H29NO6/c1-28-20-15-22(30-3)21(29-2)14-19(20)24(27)31-16-23(26)25-11-9-18(10-12-25)13-17-7-5-4-6-8-17/h4-8,14-15,18H,9-13,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.22 kcal/mol

Physical Properties
Molecular Weight: 427.497 g/mol	logS: -4.75586	SlogP: 3.35047	Reactive groups: 0

Topological Properties
Globularity: 0.0213074	Sterimol/B1: 2.45103	Sterimol/B2: 3.16437	Sterimol/B3: 3.73667
Sterimol/B4: 9.69184	Sterimol/L: 22.1726

Surface and Volume Properties
Accessible surface: 746.289	Positive charged surface: 568.928	Negative charged surface: 177.361	Volume: 416.125
Hydrophobic surface: 659.812	Hydrophilic surface: 86.477

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.