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MMsINC code: MMs03964541

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(CC(=O)c1c2c(n(c1)CC(O)=O)cccc2)c1ccccc1

InChI:

InChI=1/C18H15NO4/c20-17(12-23-13-6-2-1-3-7-13)15-10-19(11-18(21)22)16-9-5-4-8-14(15)16/h1-10H,11-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0814 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.71426	SlogP: 3.254	Reactive groups: 0

Topological Properties
Globularity: 0.0207254	Sterimol/B1: 2.74832	Sterimol/B2: 3.44415	Sterimol/B3: 4.96676
Sterimol/B4: 6.26036	Sterimol/L: 16.2826

Surface and Volume Properties
Accessible surface: 556.647	Positive charged surface: 300.605	Negative charged surface: 250.213	Volume: 290.625
Hydrophobic surface: 415.819	Hydrophilic surface: 140.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03964542
VITASM-ZINC04747789