MMsINC Database Search


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MMsINC code: MMs03427809

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

OC1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(O)c(O)c(O)c1

InChI:

InChI=1/C18H17NO6/c1-8(20)19-12-4-2-9-6-15(23)17(24)18(25)16(9)10-3-5-13(21)14(22)7-11(10)12/h3,5-7,12,23-25H,2,4H2,1H3,(H,19,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.197 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -2.52907	SlogP: 1.58867	Reactive groups: 1

Topological Properties
Globularity: 0.220499	Sterimol/B1: 2.2337	Sterimol/B2: 2.46738	Sterimol/B3: 5.93952
Sterimol/B4: 8.99835	Sterimol/L: 13.2563

Surface and Volume Properties
Accessible surface: 538.175	Positive charged surface: 324.873	Negative charged surface: 213.302	Volume: 299.125
Hydrophobic surface: 277.305	Hydrophilic surface: 260.87

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.