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MMsINC code: MMs00000863

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C15H15NO3/c16-14(15(17)18)12-6-8-13(9-7-12)19-10-11-4-2-1-3-5-11/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4104 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.86392	SlogP: 2.7119	Reactive groups: 0

Topological Properties
Globularity: 0.0647908	Sterimol/B1: 3.48877	Sterimol/B2: 3.74735	Sterimol/B3: 3.7961
Sterimol/B4: 3.87641	Sterimol/L: 15.7336

Surface and Volume Properties
Accessible surface: 502.744	Positive charged surface: 286.243	Negative charged surface: 216.501	Volume: 250.625
Hydrophobic surface: 354.985	Hydrophilic surface: 147.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00000864
ACDBLOCKS-ZINC02582462