MMsINC Database Search


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MMsINC code: MMs00852414

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC)=O)c(c12)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO3/c1-10-4-6-12(7-5-10)13-8-14-16(15(20)9-13)11(2)17(19-14)18(21)22-3/h4-7,13,19H,8-9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5897 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.22469	SlogP: 3.33081	Reactive groups: 0

Topological Properties
Globularity: 0.0473961	Sterimol/B1: 3.40648	Sterimol/B2: 3.91471	Sterimol/B3: 4.02806
Sterimol/B4: 6.04132	Sterimol/L: 17.2413

Surface and Volume Properties
Accessible surface: 551.612	Positive charged surface: 365.835	Negative charged surface: 185.777	Volume: 291.25
Hydrophobic surface: 446.103	Hydrophilic surface: 105.509

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.