MMsINC Database Search


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MMsINC code: MMs02345843

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OC1Nc2c(cccc2)C(C1)C

InChI:

InChI=1/C10H13NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-5,7,10-12H,6H2,1H3/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5187 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.76039	SlogP: 1.9241	Reactive groups: 0

Topological Properties
Globularity: 0.0849869	Sterimol/B1: 2.09528	Sterimol/B2: 2.54676	Sterimol/B3: 3.25141
Sterimol/B4: 6.83527	Sterimol/L: 10.2953

Surface and Volume Properties
Accessible surface: 354.272	Positive charged surface: 237.93	Negative charged surface: 116.342	Volume: 168.75
Hydrophobic surface: 263.296	Hydrophilic surface: 90.976

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

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.