MMsINC Database Search


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MMsINC code: MMs02097614

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1CC(=Cc2c1cccc2)C(OCc1cccnc1)=O

InChI:

InChI=1/C16H13NO3/c18-16(20-10-12-4-3-7-17-9-12)14-8-13-5-1-2-6-15(13)19-11-14/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7264 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -2.991	SlogP: 2.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0409235	Sterimol/B1: 3.2262	Sterimol/B2: 3.93109	Sterimol/B3: 4.00386
Sterimol/B4: 4.53534	Sterimol/L: 16.5188

Surface and Volume Properties
Accessible surface: 514.823	Positive charged surface: 329.201	Negative charged surface: 185.621	Volume: 254.375
Hydrophobic surface: 431.422	Hydrophilic surface: 83.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.