MMsINC Database Search


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MMsINC code: MMs00604016

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(C(=O)Nc1ccc(OCC)cc1)C)c1ccccc1OC

InChI:

InChI=1/C18H21NO4/c1-4-22-15-11-9-14(10-12-15)19-18(20)13(2)23-17-8-6-5-7-16(17)21-3/h5-13H,4H2,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.273 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.18687	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0272674	Sterimol/B1: 3.02855	Sterimol/B2: 3.92882	Sterimol/B3: 4.40019
Sterimol/B4: 5.3629	Sterimol/L: 19.4781

Surface and Volume Properties
Accessible surface: 609.82	Positive charged surface: 407.948	Negative charged surface: 201.871	Volume: 312.125
Hydrophobic surface: 509.831	Hydrophilic surface: 99.989

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.