MMsINC Database Search


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MMsINC code: MMs03297504

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O=C1c2c(ccc(c2)C\C=N\OC)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13NO3/c1-21-18-9-8-11-6-7-14-15(10-11)17(20)13-5-3-2-4-12(13)16(14)19/h2-7,9-10H,8H2,1H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4119 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.18013	SlogP: 2.63667	Reactive groups: 0

Topological Properties
Globularity: 0.0484665	Sterimol/B1: 2.4319	Sterimol/B2: 4.33703	Sterimol/B3: 4.41792
Sterimol/B4: 4.76714	Sterimol/L: 17.1323

Surface and Volume Properties
Accessible surface: 518.377	Positive charged surface: 330.225	Negative charged surface: 188.151	Volume: 267.25
Hydrophobic surface: 412.271	Hydrophilic surface: 106.106

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.