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MMsINC code: MMs03070471

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(cccc2)c1CC(O)=O

InChI:

InChI=1/C17H15NO3/c1-21-12-6-4-5-11(9-12)17-14(10-16(19)20)13-7-2-3-8-15(13)18-17/h2-9,18H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3799 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.15121	SlogP: 3.47057	Reactive groups: 0

Topological Properties
Globularity: 0.0801383	Sterimol/B1: 2.93563	Sterimol/B2: 3.68444	Sterimol/B3: 4.51142
Sterimol/B4: 6.87366	Sterimol/L: 15.0964

Surface and Volume Properties
Accessible surface: 515.732	Positive charged surface: 315.952	Negative charged surface: 195.661	Volume: 269
Hydrophobic surface: 395.509	Hydrophilic surface: 120.223

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

MMs03070472
PUBCHEM-ZINC03752833