MMsINC Database Search


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MMsINC code: MMs00417452

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

o1c2cc(n(c2cc1)C(C(OCC)=O)C)C(OCC)=O

InChI:

InChI=1/C14H17NO5/c1-4-18-13(16)9(3)15-10-6-7-20-12(10)8-11(15)14(17)19-5-2/h6-9H,4-5H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5074 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.06069	SlogP: 2.6306	Reactive groups: 0

Topological Properties
Globularity: 0.164535	Sterimol/B1: 2.42647	Sterimol/B2: 3.70831	Sterimol/B3: 3.79029
Sterimol/B4: 8.78437	Sterimol/L: 12.2681

Surface and Volume Properties
Accessible surface: 523.281	Positive charged surface: 331.82	Negative charged surface: 191.461	Volume: 264.25
Hydrophobic surface: 383.327	Hydrophilic surface: 139.954

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.