MMsINC Database Search


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MMsINC code: MMs02688743

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(OCc1ccccc1)=O

InChI:

InChI=1/C18H21NO4/c1-21-16-9-8-14(12-17(16)22-2)10-11-19-18(20)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7989 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.53796	SlogP: 3.43907	Reactive groups: 0

Topological Properties
Globularity: 0.0270476	Sterimol/B1: 2.24163	Sterimol/B2: 2.89944	Sterimol/B3: 3.88848
Sterimol/B4: 7.28749	Sterimol/L: 20.4332

Surface and Volume Properties
Accessible surface: 625.285	Positive charged surface: 445.174	Negative charged surface: 180.111	Volume: 312.625
Hydrophobic surface: 535.789	Hydrophilic surface: 89.496

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.