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MMsINC code: MMs00001101

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C)c2CC(O)=O)cc1

InChI:

InChI=1/C18H17NO3/c1-12-15(10-18(20)21)16-9-14(7-8-17(16)19-12)22-11-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8667 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.83732	SlogP: 3.94879	Reactive groups: 0

Topological Properties
Globularity: 0.0536778	Sterimol/B1: 3.47213	Sterimol/B2: 3.84278	Sterimol/B3: 4.34027
Sterimol/B4: 6.24288	Sterimol/L: 16.5243

Surface and Volume Properties
Accessible surface: 562.46	Positive charged surface: 327.926	Negative charged surface: 230.673	Volume: 289.125
Hydrophobic surface: 437.595	Hydrophilic surface: 124.865

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

MMs00001102
ACDBLOCKS-ZINC02582687