MMsINC Database Search


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MMsINC code: MMs02875624

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1ccccc1CO

InChI:

InChI=1/C15H13NO3/c17-9-14-3-1-2-4-15(14)13-7-5-12(6-8-13)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)=78.1048 kcal/mol

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

Topological Properties
Globularity: 0.0568179	Sterimol/B1: 3.09296	Sterimol/B2: 3.52966	Sterimol/B3: 3.72561
Sterimol/B4: 6.12651	Sterimol/L: 16.2532

Surface and Volume Properties
Accessible surface: 502.414	Positive charged surface: 292.989	Negative charged surface: 205.241	Volume: 246.5
Hydrophobic surface: 320.911	Hydrophilic surface: 181.503

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.