MMsINC Database Search


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MMsINC code: MMs01737446

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

OC=1c2c(N(C)C(=O)C=1CC(OCCC(C)C)=O)cccc2

InChI:

InChI=1/C17H21NO4/c1-11(2)8-9-22-15(19)10-13-16(20)12-6-4-5-7-14(12)18(3)17(13)21/h4-7,11,20H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6881 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -3.64238	SlogP: 2.9115	Reactive groups: 1

Topological Properties
Globularity: 0.0545038	Sterimol/B1: 3.59041	Sterimol/B2: 3.87034	Sterimol/B3: 4.53403
Sterimol/B4: 4.88751	Sterimol/L: 17.6753

Surface and Volume Properties
Accessible surface: 562.627	Positive charged surface: 390.056	Negative charged surface: 172.571	Volume: 296.75
Hydrophobic surface: 431.055	Hydrophilic surface: 131.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.