MMsINC Database Search


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MMsINC code: MMs00277931

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1)C1C(C(OC)=O)=C(N(C)C(C)=C1C(OC)=O)C

InChI:

InChI=1/C20H25NO5/c1-7-26-15-10-8-9-14(11-15)18-16(19(22)24-5)12(2)21(4)13(3)17(18)20(23)25-6/h8-11,18H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7031 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.71177	SlogP: 3.0083	Reactive groups: 0

Topological Properties
Globularity: 0.185696	Sterimol/B1: 4.43701	Sterimol/B2: 4.71832	Sterimol/B3: 6.2923
Sterimol/B4: 6.44834	Sterimol/L: 15.4901

Surface and Volume Properties
Accessible surface: 627.44	Positive charged surface: 473.571	Negative charged surface: 153.869	Volume: 353
Hydrophobic surface: 548.778	Hydrophilic surface: 78.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.