MMsINC Database Search


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MMsINC code: MMs00635201

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)CCC2CCCC2)cc1OC

InChI:

InChI=1/C18H25NO5/c1-22-15-10-13(18(21)24-3)14(11-16(15)23-2)19-17(20)9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8259 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -4.75265	SlogP: 3.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0323696	Sterimol/B1: 2.73621	Sterimol/B2: 4.00486	Sterimol/B3: 6.03366
Sterimol/B4: 7.19209	Sterimol/L: 17.9236

Surface and Volume Properties
Accessible surface: 629.872	Positive charged surface: 525.066	Negative charged surface: 104.806	Volume: 328.75
Hydrophobic surface: 552.875	Hydrophilic surface: 76.997

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.