MMsINC Database Search


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MMsINC code: MMs02819057

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1cc(c2c(n(c3c2cccc3)C)c1C(OC)=O)C)C

InChI:

InChI=1/C18H17NO4/c1-10-9-12(17(20)22-3)15(18(21)23-4)16-14(10)11-7-5-6-8-13(11)19(16)2/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6549 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.65285	SlogP: 3.57232	Reactive groups: 0

Topological Properties
Globularity: 0.0267048	Sterimol/B1: 2.27189	Sterimol/B2: 2.88259	Sterimol/B3: 3.32778
Sterimol/B4: 9.13369	Sterimol/L: 14.7624

Surface and Volume Properties
Accessible surface: 534.785	Positive charged surface: 360.891	Negative charged surface: 161.926	Volume: 296.25
Hydrophobic surface: 483.335	Hydrophilic surface: 51.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.