MMsINC Database Search


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MMsINC code: MMs00731231

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NCC=C)CCCc1ccccc1

InChI:

InChI=1/C13H17NO/c1-2-11-14-13(15)10-6-9-12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7658 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.48585	SlogP: 2.31147	Reactive groups: 0

Topological Properties
Globularity: 0.0508052	Sterimol/B1: 3.02201	Sterimol/B2: 3.19282	Sterimol/B3: 3.59598
Sterimol/B4: 4.26916	Sterimol/L: 16.8473

Surface and Volume Properties
Accessible surface: 477.255	Positive charged surface: 302.689	Negative charged surface: 174.566	Volume: 223.25
Hydrophobic surface: 367.509	Hydrophilic surface: 109.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.