MMsINC Database Search


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MMsINC code: MMs00706404

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1c2cc(ccc2OC1)CN1C2C(C=CC=C2)C(=O)C1=O

InChI:

InChI=1/C16H13NO4/c18-15-11-3-1-2-4-12(11)17(16(15)19)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,11-12H,8-9H2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4963 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -2.77727	SlogP: 1.7038	Reactive groups: 0

Topological Properties
Globularity: 0.109122	Sterimol/B1: 2.97077	Sterimol/B2: 3.03553	Sterimol/B3: 4.55791
Sterimol/B4: 5.41027	Sterimol/L: 14.3361

Surface and Volume Properties
Accessible surface: 478.115	Positive charged surface: 286.696	Negative charged surface: 191.419	Volume: 254.875
Hydrophobic surface: 312.344	Hydrophilic surface: 165.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.