MMsINC Database Search


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MMsINC code: MMs03581635

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C/C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-14(15-8-6-5-7-9-15)21-18(22)13-11-16-10-12-17(23-2)20(25-4)19(16)24-3/h5-14H,1-4H3,(H,21,22)/b13-11-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.626 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.28308	SlogP: 3.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0727194	Sterimol/B1: 2.20075	Sterimol/B2: 4.70953	Sterimol/B3: 5.74848
Sterimol/B4: 6.6663	Sterimol/L: 17.7855

Surface and Volume Properties
Accessible surface: 627.705	Positive charged surface: 463.469	Negative charged surface: 164.236	Volume: 341.75
Hydrophobic surface: 577.617	Hydrophilic surface: 50.088

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.