MMsINC Database Search


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MMsINC code: MMs01231321

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C18H21NO4/c1-4-16(23-13-8-6-5-7-9-13)18(20)19-15-11-10-14(21-2)12-17(15)22-3/h5-12,16H,4H2,1-3H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.837 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.06143	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0799365	Sterimol/B1: 2.56938	Sterimol/B2: 4.56217	Sterimol/B3: 5.57537
Sterimol/B4: 5.8494	Sterimol/L: 17.6889

Surface and Volume Properties
Accessible surface: 584.076	Positive charged surface: 413.048	Negative charged surface: 171.028	Volume: 312.5
Hydrophobic surface: 510.124	Hydrophilic surface: 73.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.