MMsINC Database Search


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MMsINC code: MMs00119579

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)CC1(O)c2c(NC1=O)cccc2

InChI:

InChI=1/C18H17NO5/c1-23-11-7-8-12(16(9-11)24-2)15(20)10-18(22)13-5-3-4-6-14(13)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.531 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.58876	SlogP: 2.428	Reactive groups: 0

Topological Properties
Globularity: 0.0559526	Sterimol/B1: 1.969	Sterimol/B2: 3.04987	Sterimol/B3: 3.94485
Sterimol/B4: 8.56217	Sterimol/L: 16.2213

Surface and Volume Properties
Accessible surface: 558.944	Positive charged surface: 385.268	Negative charged surface: 173.676	Volume: 299.75
Hydrophobic surface: 435.993	Hydrophilic surface: 122.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.