MMsINC Database Search


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MMsINC code: MMs02109852

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O(C(=O)C(C(C[N+](=O)[O-])c1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C15H19NO6/c1-3-21-14(17)13(15(18)22-4-2)12(10-16(19)20)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0618 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -3.28242	SlogP: 1.7893	Reactive groups: 1

Topological Properties
Globularity: 0.115294	Sterimol/B1: 2.4825	Sterimol/B2: 3.65551	Sterimol/B3: 4.03759
Sterimol/B4: 9.02701	Sterimol/L: 13.9975

Surface and Volume Properties
Accessible surface: 549.754	Positive charged surface: 337.105	Negative charged surface: 212.649	Volume: 286.375
Hydrophobic surface: 391.857	Hydrophilic surface: 157.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.