MMsINC Database Search


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MMsINC code: MMs01634956

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1C)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C20H25NO5/c1-7-26-15-10-14(9-8-11(15)2)18-16(19(22)24-5)12(3)21-13(4)17(18)20(23)25-6/h8-10,16,18H,7H2,1-6H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4724 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.57599	SlogP: 3.18802	Reactive groups: 0

Topological Properties
Globularity: 0.309045	Sterimol/B1: 3.35869	Sterimol/B2: 5.05412	Sterimol/B3: 6.39806
Sterimol/B4: 6.94549	Sterimol/L: 14.5482

Surface and Volume Properties
Accessible surface: 641.233	Positive charged surface: 486.415	Negative charged surface: 154.818	Volume: 350.75
Hydrophobic surface: 567.7	Hydrophilic surface: 73.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01634959
ENAMINE-ZINC05696064