MMsINC Database Search


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MMsINC code: MMs02477030

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC1(c2c(cccc2)C(=O)c2c1cccc2)CC(=O)N

InChI:

InChI=1/C16H13NO3/c17-14(18)9-16(20)12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8,20H,9H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6536 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.51159	SlogP: 1.6538	Reactive groups: 0

Topological Properties
Globularity: 0.311231	Sterimol/B1: 2.94043	Sterimol/B2: 3.59607	Sterimol/B3: 5.138
Sterimol/B4: 5.98455	Sterimol/L: 12.1094

Surface and Volume Properties
Accessible surface: 449.318	Positive charged surface: 256.768	Negative charged surface: 192.551	Volume: 244.875
Hydrophobic surface: 310.155	Hydrophilic surface: 139.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.