MMsINC Database Search


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MMsINC code: MMs02379642

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1CCC(NC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C11H11NO3/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7684 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.28979	SlogP: 0.7319	Reactive groups: 0

Topological Properties
Globularity: 0.0499494	Sterimol/B1: 3.21458	Sterimol/B2: 3.35998	Sterimol/B3: 3.40446
Sterimol/B4: 4.4799	Sterimol/L: 13.2272

Surface and Volume Properties
Accessible surface: 407.927	Positive charged surface: 235.735	Negative charged surface: 172.192	Volume: 191
Hydrophobic surface: 307.462	Hydrophilic surface: 100.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.