MMsINC Database Search


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MMsINC code: MMs00292986

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O=C1N(CC(OCC#C)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H11NO4/c1-2-9-22-14(19)10-18-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(18)21/h1,3-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1652 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -5.13943	SlogP: 1.61221	Reactive groups: 1

Topological Properties
Globularity: 0.048841	Sterimol/B1: 2.6857	Sterimol/B2: 3.76605	Sterimol/B3: 4.8389
Sterimol/B4: 4.8395	Sterimol/L: 16.7337

Surface and Volume Properties
Accessible surface: 522.286	Positive charged surface: 250.408	Negative charged surface: 261.179	Volume: 264.625
Hydrophobic surface: 387.762	Hydrophilic surface: 134.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.