MMsINC Database Search


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MMsINC code: MMs00264550

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CCNC(=O)c1cc(OC)cc(OC)c1)c1ccccc1C

InChI:

InChI=1/C18H21NO4/c1-13-6-4-5-7-17(13)23-9-8-19-18(20)14-10-15(21-2)12-16(11-14)22-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9185 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.63696	SlogP: 2.82102	Reactive groups: 0

Topological Properties
Globularity: 0.0645727	Sterimol/B1: 2.27154	Sterimol/B2: 4.20757	Sterimol/B3: 5.74512
Sterimol/B4: 6.32007	Sterimol/L: 17.879

Surface and Volume Properties
Accessible surface: 607.963	Positive charged surface: 428.73	Negative charged surface: 179.233	Volume: 312.5
Hydrophobic surface: 546.228	Hydrophilic surface: 61.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.