MMsINC Database Search


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MMsINC code: MMs01305655

Type: Neutral
Formula: C₁₃H₁₆NOP

SMILES:

P1(=O)(N2CCc3c(C2)cccc3)CC=CC1

InChI:

InChI=1/C13H16NOP/c15-16(9-3-4-10-16)14-8-7-12-5-1-2-6-13(12)11-14/h1-6H,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1443 kcal/mol

Physical Properties
Molecular Weight: 233.251 g/mol	logS: -1.48156	SlogP: 2.08877	Reactive groups: 0

Topological Properties
Globularity: 0.0992735	Sterimol/B1: 3.18531	Sterimol/B2: 3.59696	Sterimol/B3: 3.85245
Sterimol/B4: 4.88977	Sterimol/L: 13.133

Surface and Volume Properties
Accessible surface: 436.577	Positive charged surface: 262.259	Negative charged surface: 174.318	Volume: 228.125
Hydrophobic surface: 365.025	Hydrophilic surface: 71.552

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.