MMsINC Database Search


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MMsINC code: MMs01043785

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

o1c2cc(n(c2cc1)Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C15H13NO3/c1-18-15(17)13-9-14-12(7-8-19-14)16(13)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2539 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.43879	SlogP: 3.3356	Reactive groups: 0

Topological Properties
Globularity: 0.137408	Sterimol/B1: 2.74988	Sterimol/B2: 3.21773	Sterimol/B3: 3.55429
Sterimol/B4: 8.20526	Sterimol/L: 12.2291

Surface and Volume Properties
Accessible surface: 461.234	Positive charged surface: 265.757	Negative charged surface: 195.477	Volume: 244.5
Hydrophobic surface: 397.514	Hydrophilic surface: 63.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.