MMsINC Database Search


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MMsINC code: MMs01486668

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

o1c2c(cc(OC)cc2)c(C)c1C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C18H13NO4/c1-11-15-9-14(21-2)7-8-16(15)23-17(11)18(20)22-13-5-3-12(10-19)4-6-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1896 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.65897	SlogP: 3.8407	Reactive groups: 0

Topological Properties
Globularity: 0.0320002	Sterimol/B1: 2.01197	Sterimol/B2: 3.07765	Sterimol/B3: 3.9522
Sterimol/B4: 6.8105	Sterimol/L: 20.163

Surface and Volume Properties
Accessible surface: 560.9	Positive charged surface: 331.207	Negative charged surface: 224.292	Volume: 288.25
Hydrophobic surface: 432.252	Hydrophilic surface: 128.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.