MMsINC Database Search


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MMsINC code: MMs00838060

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

Oc1ccc(-n2c(ccc2C)-c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C18H15NO3/c1-12-7-9-16(13-5-3-2-4-6-13)19(12)14-8-10-17(20)15(11-14)18(21)22/h2-11,20H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6381 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.86199	SlogP: 3.85652	Reactive groups: 0

Topological Properties
Globularity: 0.163097	Sterimol/B1: 2.50247	Sterimol/B2: 3.77033	Sterimol/B3: 4.56258
Sterimol/B4: 8.48969	Sterimol/L: 13.1858

Surface and Volume Properties
Accessible surface: 516.378	Positive charged surface: 294.823	Negative charged surface: 221.555	Volume: 282.875
Hydrophobic surface: 376.238	Hydrophilic surface: 140.14

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00838061
CHEMDIV-ZINC00198051