MMsINC Database Search


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MMsINC code: MMs02369629

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1c1ccccc1

InChI:

InChI=1/C19H19NO4/c21-19(15-10-12-16(13-11-15)20(22)23)24-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18H,4-5,8-9H2/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0351 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.53014	SlogP: 4.478	Reactive groups: 0

Topological Properties
Globularity: 0.130562	Sterimol/B1: 2.48835	Sterimol/B2: 3.47671	Sterimol/B3: 4.2364
Sterimol/B4: 9.16062	Sterimol/L: 15.7877

Surface and Volume Properties
Accessible surface: 565.758	Positive charged surface: 309.016	Negative charged surface: 256.742	Volume: 309
Hydrophobic surface: 460.147	Hydrophilic surface: 105.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.