MMsINC Database Search


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MMsINC code: MMs02053899

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O=C1N(CCc2ccccc2)C(=Cc2c1cccc2)C(O)=O

InChI:

InChI=1/C18H15NO3/c20-17-15-9-5-4-8-14(15)12-16(18(21)22)19(17)11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7332 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.944	SlogP: 2.81057	Reactive groups: 0

Topological Properties
Globularity: 0.018896	Sterimol/B1: 2.70621	Sterimol/B2: 2.77807	Sterimol/B3: 3.78638
Sterimol/B4: 6.41034	Sterimol/L: 16.3891

Surface and Volume Properties
Accessible surface: 516.509	Positive charged surface: 294.366	Negative charged surface: 222.143	Volume: 278.25
Hydrophobic surface: 418.329	Hydrophilic surface: 98.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02053900
IFLAB-ZINC04484422