MMsINC Database Search


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MMsINC code: MMs02818303

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)CCc1nc(ccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C15H21NO4/c1-3-19-14(17)10-8-12-6-5-7-13(16-12)9-11-15(18)20-4-2/h5-7H,3-4,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4848 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -1.73724	SlogP: 2.07294	Reactive groups: 1

Topological Properties
Globularity: 0.0487528	Sterimol/B1: 2.19478	Sterimol/B2: 2.52577	Sterimol/B3: 4.17855
Sterimol/B4: 9.82187	Sterimol/L: 16.9788

Surface and Volume Properties
Accessible surface: 593.561	Positive charged surface: 420.016	Negative charged surface: 173.546	Volume: 281.625
Hydrophobic surface: 466.52	Hydrophilic surface: 127.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.