MMsINC Database Search


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MMsINC code: MMs00778118

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(CCCOc1ccc(OCC)cc1)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C18H21NO5/c1-3-22-15-6-8-16(9-7-15)23-11-4-12-24-18-10-5-14(2)13-17(18)19(20)21/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1455 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -5.12349	SlogP: 4.14982	Reactive groups: 0

Topological Properties
Globularity: 0.00715174	Sterimol/B1: 2.38296	Sterimol/B2: 2.50717	Sterimol/B3: 2.88887
Sterimol/B4: 6.60829	Sterimol/L: 20.4676

Surface and Volume Properties
Accessible surface: 633.274	Positive charged surface: 385.592	Negative charged surface: 247.682	Volume: 317.375
Hydrophobic surface: 521.584	Hydrophilic surface: 111.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.