MMsINC Database Search


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MMsINC code: MMs01618636

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)CCc1ccc(OC)cc1)c1ccc(cc1OC)C#N

InChI:

InChI=1/C18H17NO4/c1-21-15-7-3-13(4-8-15)6-10-18(20)23-16-9-5-14(12-19)11-17(16)22-2/h3-5,7-9,11H,6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0955 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.89402	SlogP: 3.11365	Reactive groups: 0

Topological Properties
Globularity: 0.0197796	Sterimol/B1: 2.42812	Sterimol/B2: 3.42135	Sterimol/B3: 4.12223
Sterimol/B4: 5.76538	Sterimol/L: 20.2078

Surface and Volume Properties
Accessible surface: 593.521	Positive charged surface: 390.49	Negative charged surface: 203.031	Volume: 304
Hydrophobic surface: 468.984	Hydrophilic surface: 124.537

Pharmacophoric Properties
Hydrogen bond donors: 0	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.