MMsINC Database Search


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MMsINC code: MMs02985473

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(OC)=O

InChI:

InChI=1/C12H17NO4/c1-15-10-5-4-9(8-11(10)16-2)6-7-13-12(14)17-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4222 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.77006	SlogP: 1.60227	Reactive groups: 0

Topological Properties
Globularity: 0.0576609	Sterimol/B1: 2.23078	Sterimol/B2: 2.43319	Sterimol/B3: 4.20922
Sterimol/B4: 7.28412	Sterimol/L: 16.54

Surface and Volume Properties
Accessible surface: 499.132	Positive charged surface: 402.059	Negative charged surface: 97.0724	Volume: 235.875
Hydrophobic surface: 409.517	Hydrophilic surface: 89.615

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.