MMsINC Database Search


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MMsINC code: MMs02874680

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(N=C=O)Cc1ccccc1-c1ccccc1CO

InChI:

InChI=1/C15H13NO3/c17-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)10-19-16-11-18/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4325 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.58941	SlogP: 3.1461	Reactive groups: 1

Topological Properties
Globularity: 0.26302	Sterimol/B1: 3.09348	Sterimol/B2: 3.28624	Sterimol/B3: 5.04443
Sterimol/B4: 7.45291	Sterimol/L: 12.8459

Surface and Volume Properties
Accessible surface: 487.833	Positive charged surface: 290.653	Negative charged surface: 196.505	Volume: 246.625
Hydrophobic surface: 311.401	Hydrophilic surface: 176.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.