MMsINC Database Search


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MMsINC code: MMs01646406

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(NC(=O)CCOc2ccc(cc2)C)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7713 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.88829	SlogP: 3.41982	Reactive groups: 0

Topological Properties
Globularity: 0.0184688	Sterimol/B1: 2.58406	Sterimol/B2: 3.71631	Sterimol/B3: 3.78193
Sterimol/B4: 5.69379	Sterimol/L: 19.0069

Surface and Volume Properties
Accessible surface: 615.208	Positive charged surface: 440.779	Negative charged surface: 174.429	Volume: 312.625
Hydrophobic surface: 547.786	Hydrophilic surface: 67.422

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.